1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone

C18H16BrNO — CID 83526142

IUPAC1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(Cc2ccc(C)cc2)c2ccc(Br)cc12
InChIInChI=1S/C18H16BrNO/c1-12-3-5-14(6-4-12)10-20-11-17(13(2)21)16-9-15(19)7-8-18(16)20/h3-9,11H,10H2,1-2H3
InChIKeyMQVGDMHPDONBBK-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.96
Rot. Bonds3

About 1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone

1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone (PubChem CID 83526142) has the molecular formula C18H16BrNO and a molecular weight of 342.24 g/mol. Its IUPAC name is 1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone
PubChem CID83526142
Molecular FormulaC18H16BrNO
Molecular Weight342.24 g/mol
Exact Mass341.04
IUPAC Name1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(Cc2ccc(C)cc2)c2ccc(Br)cc12
InChIInChI=1S/C18H16BrNO/c1-12-3-5-14(6-4-12)10-20-11-17(13(2)21)16-9-15(19)7-8-18(16)20/h3-9,11H,10H2,1-2H3
InChIKeyMQVGDMHPDONBBK-UHFFFAOYSA-N
XLogP4.96
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]ethanone
CID 83948117
2-(3-acetyl-5-bromoindol-1-yl)acetic acid
CID 83948120
1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone
CID 117098702
1-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]pentan-1-one
CID 11047765
6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674258
1-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]ethanone
CID 11580237
3-acetyl-1-benzylindole-5-carboxamide
CID 22382729
2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid
CID 25106855
6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674245
2-(3-acetyl-5-methylindol-1-yl)-N-methylacetamide
CID 117098611
1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide
CID 126652525
2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid
CID 144975031

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone?
The IUPAC name of 1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone (CID 83526142) is 1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone.
What is the SMILES notation for 1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone?
The canonical SMILES for 1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone is CC(=O)c1cn(Cc2ccc(C)cc2)c2ccc(Br)cc12.
What is the InChIKey of 1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone?
The InChIKey is MQVGDMHPDONBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO/c1-12-3-5-14(6-4-12)10-20-11-17(13(2)21)16-9-15(19)7-8-18(16)20/h3-9,11H,10H2,1-2H3.
What are the key properties of 1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone?
1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone has a molecular weight of 342.24 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone is sourced from PubChem (CID 83526142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).