ITCMDBv1
IngredientID 27026

N-(2-[6-bromo-2-(1,1-dimethyl-2-propenyl)-1h-indol-3-yl]ethyl)-n-methylmethanesulfo-namide

C17H23BrN2O2S

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27026
Core Entity Id
33229
Source Entity Count
1
Preferred Name
N-(2-[6-bromo-2-(1,1-dimethyl-2-propenyl)-1h-indol-3-yl]ethyl)-n-methylmethanesulfo-namide
Name En
Pubchem Id
11732092
Smiles Canonical
CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)CCN(C)S(=O)(=O)C
Molecular Formula
C17H23BrN2O2S
Molecular Weight
399.3540
Inchikey
ZXPWHDREJROCSY-UHFFFAOYSA-N
Inchi
InChI=1S/C17H23BrN2O2S/c1-6-17(2,3)16-14(9-10-20(4)23(5,21)22)13-8-7-12(18)11-15(13)19-16/h6-8,11,19H,1,9-10H2,2-5H3
Isomeric Smiles
CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)CCN(C)S(=O)(=O)C
Cas Id
Ob Score
Mol Logp
3.8279
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
6
Drug Likeness
0.7510
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
N-(2-[6-bromo-2-(1,1-dimethyl-2-propenyl)-1h-indol-3-yl]ethyl)-n-methylmethanesulfo-namide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-(2-[6-bromo-2-(1,1-dimethyl-2-propenyl)-1h-indol-3-yl]ethyl)-n-methylmethanesulfo-namide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
n-(2-[6-bromo-2-(1,1-dimethyl-2-propenyl)-1h-indol-3-yl]ethyl)-n-methylmethanesulfo-namide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
n-(2-[6-bromo-2-(1,1-dimethyl-2-propenyl)-1h-indol-3-yl]ethyl)-n-methylmethanesulfonamide
Role
alias
Source
HERB_v2
Preferred
No
Name
n-(2-[6-bromo-2-(1,1-dimethyl-2-propenyl)-1h-indol-3-yl]ethyl)-n-methylmethanesulfonamide
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

n-(2-[6-bromo-2-(1,1-dimethyl-2-propenyl)-1h-indol-3-yl]ethyl)-n-methylmethanesulfonamide

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036216
Tcmid
2622
Pub Chem
11732092
Tcmbank
TCMBANKIN017812

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C17H23BrN2O2S/c1-6-17(2,3)16-14(9-10-20(4)23(5,21)22)13-8-7-12(18)11-15(13)19-16/h6-8,11,19H,1,9-10H2,2-5H3
Mol Wt
399.3540000000002
Smiles
CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)CCN(C)S(=O)(=O)C
Mol Log P
3.827900000000002
In Ch Ikey
ZXPWHDREJROCSY-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.751
Num Hacceptors
2
Isomeric Smiles
CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)CCN(C)S(=O)(=O)C
Canonical Smiles
CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)CCN(C)S(=O)(=O)C
Herb Alias Names
n-(2-[6-bromo-2-(1,1-dimethyl-2-propenyl)-1h-indol-3-yl]ethyl)-n-methylmethanesulfonamide
Molecular Weight
399.3 g/mol
Molecular Formula
C17H23BrN2O2S
Molecular Formula
C17H23BrN2O2S
Num Rotatable Bonds
6