1-benzyl-4-methoxyindole-3-carboxylic acid

C17H15NO3 — CID 23073203

IUPAC1-benzyl-4-methoxyindole-3-carboxylic acid
SMILESCOc1cccc2c1c(C(=O)O)cn2Cc1ccccc1
InChIInChI=1S/C17H15NO3/c1-21-15-9-5-8-14-16(15)13(17(19)20)11-18(14)10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H,19,20)
InChIKeyARUWQSIIOQWJNS-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.40
Rot. Bonds4

About 1-benzyl-4-methoxyindole-3-carboxylic acid

1-benzyl-4-methoxyindole-3-carboxylic acid (PubChem CID 23073203) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-benzyl-4-methoxyindole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-methoxyindole-3-carboxylic acid
PubChem CID23073203
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name1-benzyl-4-methoxyindole-3-carboxylic acid
SMILESCOc1cccc2c1c(C(=O)O)cn2Cc1ccccc1
InChIInChI=1S/C17H15NO3/c1-21-15-9-5-8-14-16(15)13(17(19)20)11-18(14)10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H,19,20)
InChIKeyARUWQSIIOQWJNS-UHFFFAOYSA-N
XLogP3.40
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid
CID 21079394
ethyl 5-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylate
CID 71734506
1-benzyl-5-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46225414
(Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 71592548
(1-benzyl-4-chloroindol-3-yl) acetate
CID 54753129
1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one
CID 2137046
1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid
CID 10503348
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
methyl 3-[[2-[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-2-oxoacetyl]amino]thiophene-2-carboxylate
CID 42624809
1-benzyl-3-(1-benzyl-5,6-dimethoxyindol-3-yl)-5,6-dimethoxyindole
CID 25140580
methyl 2-[3-(2-amino-2-oxoethyl)-1-benzylindol-4-yl]-2-oxoacetate
CID 67726836
1-benzyl-6-fluoroindole-3-carboxylic acid
CID 23073198

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methoxyindole-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-methoxyindole-3-carboxylic acid (CID 23073203) is 1-benzyl-4-methoxyindole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-methoxyindole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-methoxyindole-3-carboxylic acid is COc1cccc2c1c(C(=O)O)cn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-methoxyindole-3-carboxylic acid?
The InChIKey is ARUWQSIIOQWJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-21-15-9-5-8-14-16(15)13(17(19)20)11-18(14)10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H,19,20).
What are the key properties of 1-benzyl-4-methoxyindole-3-carboxylic acid?
1-benzyl-4-methoxyindole-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methoxyindole-3-carboxylic acid is sourced from PubChem (CID 23073203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).