3-[[6-(3-methoxyphenyl)indol-1-yl]methyl]benzoic acid

C23H19NO3 — CID 53345498

IUPAC3-[[6-(3-methoxyphenyl)indol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(-c2ccc3ccn(Cc4cccc(C(=O)O)c4)c3c2)c1
InChIInChI=1S/C23H19NO3/c1-27-21-7-3-5-18(13-21)19-9-8-17-10-11-24(22(17)14-19)15-16-4-2-6-20(12-16)23(25)26/h2-14H,15H2,1H3,(H,25,26)
InChIKeyWGCOFSJVJFDXHI-UHFFFAOYSA-N
MW357.41 g/mol
LogP5.06
Rot. Bonds5

About 3-[[6-(3-methoxyphenyl)indol-1-yl]methyl]benzoic acid

3-[[6-(3-methoxyphenyl)indol-1-yl]methyl]benzoic acid (PubChem CID 53345498) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[[6-(3-methoxyphenyl)indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-(3-methoxyphenyl)indol-1-yl]methyl]benzoic acid
PubChem CID53345498
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name3-[[6-(3-methoxyphenyl)indol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(-c2ccc3ccn(Cc4cccc(C(=O)O)c4)c3c2)c1
InChIInChI=1S/C23H19NO3/c1-27-21-7-3-5-18(13-21)19-9-8-17-10-11-24(22(17)14-19)15-16-4-2-6-20(12-16)23(25)26/h2-14H,15H2,1H3,(H,25,26)
InChIKeyWGCOFSJVJFDXHI-UHFFFAOYSA-N
XLogP5.06
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.41
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-methoxyphenyl)indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-(3-methoxyphenyl)indol-1-yl]methyl]benzoic acid (CID 53345498) is 3-[[6-(3-methoxyphenyl)indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-(3-methoxyphenyl)indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-(3-methoxyphenyl)indol-1-yl]methyl]benzoic acid is COc1cccc(-c2ccc3ccn(Cc4cccc(C(=O)O)c4)c3c2)c1.
What is the InChIKey of 3-[[6-(3-methoxyphenyl)indol-1-yl]methyl]benzoic acid?
The InChIKey is WGCOFSJVJFDXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c1-27-21-7-3-5-18(13-21)19-9-8-17-10-11-24(22(17)14-19)15-16-4-2-6-20(12-16)23(25)26/h2-14H,15H2,1H3,(H,25,26).
What are the key properties of 3-[[6-(3-methoxyphenyl)indol-1-yl]methyl]benzoic acid?
3-[[6-(3-methoxyphenyl)indol-1-yl]methyl]benzoic acid has a molecular weight of 357.41 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-methoxyphenyl)indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 53345498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).