3-[[6-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid

C32H26N2O3 — CID 90682139

IUPAC3-[[6-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid
SMILESCOc1ccc(Cn2ccc3cc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)ccc32)cc1
InChIInChI=1S/C32H26N2O3/c1-37-29-10-5-22(6-11-29)20-33-16-14-27-18-25(9-12-30(27)33)26-8-7-24-13-15-34(31(24)19-26)21-23-3-2-4-28(17-23)32(35)36/h2-19H,20-21H2,1H3,(H,35,36)
InChIKeyLAFAXFYRIDVHKW-UHFFFAOYSA-N
MW486.57 g/mol
LogP7.07
Rot. Bonds7

About 3-[[6-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid

3-[[6-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 90682139) has the molecular formula C32H26N2O3 and a molecular weight of 486.57 g/mol. Its IUPAC name is 3-[[6-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid
PubChem CID90682139
Molecular FormulaC32H26N2O3
Molecular Weight486.57 g/mol
Exact Mass486.19
IUPAC Name3-[[6-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid
SMILESCOc1ccc(Cn2ccc3cc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)ccc32)cc1
InChIInChI=1S/C32H26N2O3/c1-37-29-10-5-22(6-11-29)20-33-16-14-27-18-25(9-12-30(27)33)26-8-7-24-13-15-34(31(24)19-26)21-23-3-2-4-28(17-23)32(35)36/h2-19H,20-21H2,1H3,(H,35,36)
InChIKeyLAFAXFYRIDVHKW-UHFFFAOYSA-N
XLogP7.07
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[6-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

Tiplasinin
CID 6450819
Pci-34051
CID 24753719
Indolo[6,7-a]pyrrolo[3,4-c]carbazole deriv. 3oo
CID 5330759
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450
2-[4-[[5-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074518
(S)-4'-((5-(1-(4-Methoxyphenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075179
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(6-methoxy-pyridin-3-yl)-1H-indole-6-carboxylic acid
CID 6480930
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-[6-fluoro-1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-methoxybenzoic acid
CID 10003369
5-[4-(1-Furan-3-ylmethyl-1H-indol-3-yl)-piperidin-1-ylmethyl]-2-methoxy-benzoic acid
CID 10114407
3-[4-(1-furan-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10273238

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid (CID 90682139) is 3-[[6-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid is COc1ccc(Cn2ccc3cc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)ccc32)cc1.
What is the InChIKey of 3-[[6-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is LAFAXFYRIDVHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O3/c1-37-29-10-5-22(6-11-29)20-33-16-14-27-18-25(9-12-30(27)33)26-8-7-24-13-15-34(31(24)19-26)21-23-3-2-4-28(17-23)32(35)36/h2-19H,20-21H2,1H3,(H,35,36).
What are the key properties of 3-[[6-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-[(4-methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 486.57 g/mol, XLogP of 7.07, 7 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)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90682139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).