4-[bis(2-phenyl-1H-indol-3-yl)methyl]benzoic acid

C36H26N2O2 — CID 50925638

IUPAC4-[bis(2-phenyl-1H-indol-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2c(-c3ccccc3)[nH]c3ccccc23)c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C36H26N2O2/c39-36(40)26-21-19-23(20-22-26)31(32-27-15-7-9-17-29(27)37-34(32)24-11-3-1-4-12-24)33-28-16-8-10-18-30(28)38-35(33)25-13-5-2-6-14-25/h1-22,31,37-38H,(H,39,40)
InChIKeyCLFJUOVLIFWCAE-UHFFFAOYSA-N
MW518.62 g/mol
LogP8.86
Rot. Bonds6

About 4-[bis(2-phenyl-1H-indol-3-yl)methyl]benzoic acid

4-[bis(2-phenyl-1H-indol-3-yl)methyl]benzoic acid (PubChem CID 50925638) has the molecular formula C36H26N2O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 4-[bis(2-phenyl-1H-indol-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[bis(2-phenyl-1H-indol-3-yl)methyl]benzoic acid
PubChem CID50925638
Molecular FormulaC36H26N2O2
Molecular Weight518.62 g/mol
Exact Mass518.20
IUPAC Name4-[bis(2-phenyl-1H-indol-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2c(-c3ccccc3)[nH]c3ccccc23)c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C36H26N2O2/c39-36(40)26-21-19-23(20-22-26)31(32-27-15-7-9-17-29(27)37-34(32)24-11-3-1-4-12-24)33-28-16-8-10-18-30(28)38-35(33)25-13-5-2-6-14-25/h1-22,31,37-38H,(H,39,40)
InChIKeyCLFJUOVLIFWCAE-UHFFFAOYSA-N
XLogP8.86
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 58.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 2063433
Caulerpin
CID 5326018
meso-Tetra(4-carboxyphenyl)porphine
CID 86278368
2-phenyl-1H-indole-6-carboxylic acid
CID 826252
3-methyl-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 2791194
2-(1H-indol-2-yl)benzoic acid
CID 711638
2,3-diphenyl-1H-indole-7-carboxylic acid
CID 5003498
4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 15487486
ERalpha degrader-2
CID 135230895
3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzoic acid
CID 135230966
4-[(E)-2-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]ethenyl]benzoic acid
CID 135988944
2,3-Dimethyl-1H-indole-6-carboxylic acid
CID 2772885

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-phenyl-1H-indol-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[bis(2-phenyl-1H-indol-3-yl)methyl]benzoic acid (CID 50925638) is 4-[bis(2-phenyl-1H-indol-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[bis(2-phenyl-1H-indol-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[bis(2-phenyl-1H-indol-3-yl)methyl]benzoic acid is O=C(O)c1ccc(C(c2c(-c3ccccc3)[nH]c3ccccc23)c2c(-c3ccccc3)[nH]c3ccccc23)cc1.
What is the InChIKey of 4-[bis(2-phenyl-1H-indol-3-yl)methyl]benzoic acid?
The InChIKey is CLFJUOVLIFWCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N2O2/c39-36(40)26-21-19-23(20-22-26)31(32-27-15-7-9-17-29(27)37-34(32)24-11-3-1-4-12-24)33-28-16-8-10-18-30(28)38-35(33)25-13-5-2-6-14-25/h1-22,31,37-38H,(H,39,40).
What are the key properties of 4-[bis(2-phenyl-1H-indol-3-yl)methyl]benzoic acid?
4-[bis(2-phenyl-1H-indol-3-yl)methyl]benzoic acid has a molecular weight of 518.62 g/mol, XLogP of 8.86, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-phenyl-1H-indol-3-yl)methyl]benzoic acid is sourced from PubChem (CID 50925638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).