3-[[1-[(4-methoxyphenyl)methyl]indol-6-yl]methyl]benzoic acid

C24H21NO3 — CID 46882003

IUPAC3-[[1-[(4-methoxyphenyl)methyl]indol-6-yl]methyl]benzoic acid
SMILESCOc1ccc(Cn2ccc3ccc(Cc4cccc(C(=O)O)c4)cc32)cc1
InChIInChI=1S/C24H21NO3/c1-28-22-9-6-17(7-10-22)16-25-12-11-20-8-5-19(15-23(20)25)13-18-3-2-4-21(14-18)24(26)27/h2-12,14-15H,13,16H2,1H3,(H,26,27)
InChIKeySZJWJKLPYDSQQK-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.99
Rot. Bonds6

About 3-[[1-[(4-methoxyphenyl)methyl]indol-6-yl]methyl]benzoic acid

3-[[1-[(4-methoxyphenyl)methyl]indol-6-yl]methyl]benzoic acid (PubChem CID 46882003) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[[1-[(4-methoxyphenyl)methyl]indol-6-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-[(4-methoxyphenyl)methyl]indol-6-yl]methyl]benzoic acid
PubChem CID46882003
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name3-[[1-[(4-methoxyphenyl)methyl]indol-6-yl]methyl]benzoic acid
SMILESCOc1ccc(Cn2ccc3ccc(Cc4cccc(C(=O)O)c4)cc32)cc1
InChIInChI=1S/C24H21NO3/c1-28-22-9-6-17(7-10-22)16-25-12-11-20-8-5-19(15-23(20)25)13-18-3-2-4-21(14-18)24(26)27/h2-12,14-15H,13,16H2,1H3,(H,26,27)
InChIKeySZJWJKLPYDSQQK-UHFFFAOYSA-N
XLogP4.99
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-methoxyphenyl)methyl]indol-6-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-[(4-methoxyphenyl)methyl]indol-6-yl]methyl]benzoic acid (CID 46882003) is 3-[[1-[(4-methoxyphenyl)methyl]indol-6-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-[(4-methoxyphenyl)methyl]indol-6-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-[(4-methoxyphenyl)methyl]indol-6-yl]methyl]benzoic acid is COc1ccc(Cn2ccc3ccc(Cc4cccc(C(=O)O)c4)cc32)cc1.
What is the InChIKey of 3-[[1-[(4-methoxyphenyl)methyl]indol-6-yl]methyl]benzoic acid?
The InChIKey is SZJWJKLPYDSQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-28-22-9-6-17(7-10-22)16-25-12-11-20-8-5-19(15-23(20)25)13-18-3-2-4-21(14-18)24(26)27/h2-12,14-15H,13,16H2,1H3,(H,26,27).
What are the key properties of 3-[[1-[(4-methoxyphenyl)methyl]indol-6-yl]methyl]benzoic acid?
3-[[1-[(4-methoxyphenyl)methyl]indol-6-yl]methyl]benzoic acid has a molecular weight of 371.44 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-methoxyphenyl)methyl]indol-6-yl]methyl]benzoic acid is sourced from PubChem (CID 46882003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).