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

C31H24N2O3 — CID 71592577

IUPAC3-[[6-[1-(4-methoxyphenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCOc1ccc(-n2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)cc1
InChIInChI=1S/C31H24N2O3/c1-36-28-11-9-27(10-12-28)33-16-14-23-6-8-25(19-30(23)33)24-7-5-22-13-15-32(29(22)18-24)20-21-3-2-4-26(17-21)31(34)35/h2-19H,20H2,1H3,(H,34,35)
InChIKeyJTFGNEKPLHNXIC-UHFFFAOYSA-N
MW472.54 g/mol
LogP7.01
Rot. Bonds6

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

3-[[6-[1-(4-methoxyphenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 71592577) has the molecular formula C31H24N2O3 and a molecular weight of 472.54 g/mol. Its IUPAC name is 3-[[6-[1-(4-methoxyphenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-(4-methoxyphenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID71592577
Molecular FormulaC31H24N2O3
Molecular Weight472.54 g/mol
Exact Mass472.18
IUPAC Name3-[[6-[1-(4-methoxyphenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCOc1ccc(-n2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)cc1
InChIInChI=1S/C31H24N2O3/c1-36-28-11-9-27(10-12-28)33-16-14-23-6-8-25(19-30(23)33)24-7-5-22-13-15-32(29(22)18-24)20-21-3-2-4-26(17-21)31(34)35/h2-19H,20H2,1H3,(H,34,35)
InChIKeyJTFGNEKPLHNXIC-UHFFFAOYSA-N
XLogP7.01
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

Iptacopan
CID 90467622
2-{5-[3-(6-Benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid
CID 6102812
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450
iptacopan hydrochloride anhydrous
CID 117823351
4-[5-(2-Cyclopentyl-acetylamino)-1-methyl-1H-indol-3-ylmethyl]-3-methoxy-benzoic acid
CID 14626842
US9682968, Example-21a
CID 117822706
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(6-methoxy-pyridin-3-yl)-1H-indole-6-carboxylic acid
CID 6480930
2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 1548411
[3-(2-Dimethylamino-ethyl)-5-methoxy-indol-1-yl]-phenyl-methanone
CID 9905247
4-(1-Benzhydryl-5-cyano-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 9934500
2-methoxy-5-{4-[1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 9979651
5-[4-(1-Furan-3-ylmethyl-1H-indol-3-yl)-piperidin-1-ylmethyl]-2-methoxy-benzoic acid
CID 10114407

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-(4-methoxyphenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-(4-methoxyphenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 71592577) is 3-[[6-[1-(4-methoxyphenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-(4-methoxyphenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-(4-methoxyphenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid is COc1ccc(-n2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)cc1.
What is the InChIKey of 3-[[6-[1-(4-methoxyphenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is JTFGNEKPLHNXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O3/c1-36-28-11-9-27(10-12-28)33-16-14-23-6-8-25(19-30(23)33)24-7-5-22-13-15-32(29(22)18-24)20-21-3-2-4-26(17-21)31(34)35/h2-19H,20H2,1H3,(H,34,35).
What are the key properties of 3-[[6-[1-(4-methoxyphenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-(4-methoxyphenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 472.54 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-(4-methoxyphenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 71592577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).