3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid

C17H14BrNO3 — CID 22310832

IUPAC3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(C(=O)O)c(Br)c3ccccc32)c1
InChIInChI=1S/C17H14BrNO3/c1-22-12-6-4-5-11(9-12)10-19-14-8-3-2-7-13(14)15(18)16(19)17(20)21/h2-9H,10H2,1H3,(H,20,21)
InChIKeyIBAGVUCIQSQUMB-UHFFFAOYSA-N
MW360.21 g/mol
LogP4.16
Rot. Bonds4

About 3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid

3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid (PubChem CID 22310832) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
PubChem CID22310832
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(C(=O)O)c(Br)c3ccccc32)c1
InChIInChI=1S/C17H14BrNO3/c1-22-12-6-4-5-11(9-12)10-19-14-8-3-2-7-13(14)15(18)16(19)17(20)21/h2-9H,10H2,1H3,(H,20,21)
InChIKeyIBAGVUCIQSQUMB-UHFFFAOYSA-N
XLogP4.16
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
1-[(3-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208418
1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indole-2-carboxylic acid
CID 10274111
3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 142136236
1-[(4-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208325
3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 10297013
1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207363
2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
CID 43825861
5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 159208922
ethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate
CID 22676836
3-[(3-methoxyphenyl)methyl]-1-methylquinazoline-2,4-dione
CID 91254141
1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone
CID 59066246

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid (CID 22310832) is 3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid is COc1cccc(Cn2c(C(=O)O)c(Br)c3ccccc32)c1.
What is the InChIKey of 3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is IBAGVUCIQSQUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-22-12-6-4-5-11(9-12)10-19-14-8-3-2-7-13(14)15(18)16(19)17(20)21/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 360.21 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 22310832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).