1-benzyl-5-bromo-2,3-dimethylindole

C17H16BrN — CID 25228820

IUPAC1-benzyl-5-bromo-2,3-dimethylindole
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C17H16BrN/c1-12-13(2)19(11-14-6-4-3-5-7-14)17-9-8-15(18)10-16(12)17/h3-10H,11H2,1-2H3
InChIKeyMMICTBHPWHQZMA-UHFFFAOYSA-N
MW314.23 g/mol
LogP5.07
Rot. Bonds2

About 1-benzyl-5-bromo-2,3-dimethylindole

1-benzyl-5-bromo-2,3-dimethylindole (PubChem CID 25228820) has the molecular formula C17H16BrN and a molecular weight of 314.23 g/mol. Its IUPAC name is 1-benzyl-5-bromo-2,3-dimethylindole.

Molecular Properties

Compound Name1-benzyl-5-bromo-2,3-dimethylindole
PubChem CID25228820
Molecular FormulaC17H16BrN
Molecular Weight314.23 g/mol
Exact Mass313.05
IUPAC Name1-benzyl-5-bromo-2,3-dimethylindole
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C17H16BrN/c1-12-13(2)19(11-14-6-4-3-5-7-14)17-9-8-15(18)10-16(12)17/h3-10H,11H2,1-2H3
InChIKeyMMICTBHPWHQZMA-UHFFFAOYSA-N
XLogP5.07
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.23
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-2-bromocarbazole
CID 123133636
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074923
(2S)-2-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid
CID 54542726
4-benzyl-7-bromothieno[2,3-b]indole-2-carboxylic acid
CID 23210615
3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid
CID 22148971
(1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone
CID 1040631
4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid
CID 19041730
4-[(2,3,5-trimethylindol-1-yl)methyl]phenol
CID 143599776
2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid
CID 54330061
1-benzyl-2,3-dimethyl-N-(4-phenylbutan-2-yl)indole-5-carboxamide
CID 20940145
1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide
CID 20940136

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromo-2,3-dimethylindole?
The IUPAC name of 1-benzyl-5-bromo-2,3-dimethylindole (CID 25228820) is 1-benzyl-5-bromo-2,3-dimethylindole.
What is the SMILES notation for 1-benzyl-5-bromo-2,3-dimethylindole?
The canonical SMILES for 1-benzyl-5-bromo-2,3-dimethylindole is Cc1c(C)n(Cc2ccccc2)c2ccc(Br)cc12.
What is the InChIKey of 1-benzyl-5-bromo-2,3-dimethylindole?
The InChIKey is MMICTBHPWHQZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN/c1-12-13(2)19(11-14-6-4-3-5-7-14)17-9-8-15(18)10-16(12)17/h3-10H,11H2,1-2H3.
What are the key properties of 1-benzyl-5-bromo-2,3-dimethylindole?
1-benzyl-5-bromo-2,3-dimethylindole has a molecular weight of 314.23 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-bromo-2,3-dimethylindole is sourced from PubChem (CID 25228820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).