1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid

C17H15NO3 — CID 63748947

IUPAC1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
SMILESCOc1ccc(Cn2ccc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C17H15NO3/c1-21-15-5-2-12(3-6-15)11-18-9-8-13-10-14(17(19)20)4-7-16(13)18/h2-10H,11H2,1H3,(H,19,20)
InChIKeyFQAIKCTWWTZUBU-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.40
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid

1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid (PubChem CID 63748947) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
PubChem CID63748947
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
SMILESCOc1ccc(Cn2ccc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C17H15NO3/c1-21-15-5-2-12(3-6-15)11-18-9-8-13-10-14(17(19)20)4-7-16(13)18/h2-10H,11H2,1H3,(H,19,20)
InChIKeyFQAIKCTWWTZUBU-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

3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid
CID 10787582
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
1-[(4-iodophenyl)methyl]indole-5-carboxylic acid
CID 65477829
1-[(4-methoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 80502819
4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63879545
4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid
CID 102912731
4-[(5-bromoindol-1-yl)methyl]benzoic acid
CID 4576218
N-imino-1-[(4-methoxyphenyl)methyl]indole-5-carboximidamide
CID 142223584
[4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid
CID 169006286
1-(2-oxopropyl)indole-5-carboxylic acid
CID 90317816
1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid
CID 104798906
1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid
CID 63881963

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid (CID 63748947) is 1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid is COc1ccc(Cn2ccc3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid?
The InChIKey is FQAIKCTWWTZUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-21-15-5-2-12(3-6-15)11-18-9-8-13-10-14(17(19)20)4-7-16(13)18/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of 1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid?
1-[(4-methoxyphenyl)methyl]indole-5-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-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid is sourced from PubChem (CID 63748947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).