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

C31H24N2O2 — CID 90682146

IUPAC3-[[6-(1-benzylindol-6-yl)indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccccc6)c5c4)cc32)c1
InChIInChI=1S/C31H24N2O2/c34-31(35)28-8-4-7-23(17-28)21-33-16-14-25-10-12-27(19-30(25)33)26-11-9-24-13-15-32(29(24)18-26)20-22-5-2-1-3-6-22/h1-19H,20-21H2,(H,34,35)
InChIKeyKBROGXMPARAAIL-UHFFFAOYSA-N
MW456.55 g/mol
LogP7.06
Rot. Bonds6

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

3-[[6-(1-benzylindol-6-yl)indol-1-yl]methyl]benzoic acid (PubChem CID 90682146) has the molecular formula C31H24N2O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[[6-(1-benzylindol-6-yl)indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-(1-benzylindol-6-yl)indol-1-yl]methyl]benzoic acid
PubChem CID90682146
Molecular FormulaC31H24N2O2
Molecular Weight456.55 g/mol
Exact Mass456.18
IUPAC Name3-[[6-(1-benzylindol-6-yl)indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccccc6)c5c4)cc32)c1
InChIInChI=1S/C31H24N2O2/c34-31(35)28-8-4-7-23(17-28)21-33-16-14-25-10-12-27(19-30(25)33)26-11-9-24-13-15-32(29(24)18-26)20-22-5-2-1-3-6-22/h1-19H,20-21H2,(H,34,35)
InChIKeyKBROGXMPARAAIL-UHFFFAOYSA-N
XLogP7.06
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Carmoxirole
CID 57364
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10017976
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 9826902
4-(7,7,10,10-Tetramethyl-1-pyridin-3-yl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10322761
4-[7,7,10,10-Tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10390876
US9682968, Example-25a (+)
CID 90466447
1-Methyl-1H-indole-6-carboxylic acid
CID 19819261
3-(9-ethyl-9H-carbazol-3-yl)benzo[f]quinoline-1-carboxylic acid
CID 1809082
3-Cyclohexyl-1-methyl-2-phenyl-indole-6-carboxylic acid
CID 514257

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1-benzylindol-6-yl)indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-(1-benzylindol-6-yl)indol-1-yl]methyl]benzoic acid (CID 90682146) is 3-[[6-(1-benzylindol-6-yl)indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-(1-benzylindol-6-yl)indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-(1-benzylindol-6-yl)indol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccccc6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-(1-benzylindol-6-yl)indol-1-yl]methyl]benzoic acid?
The InChIKey is KBROGXMPARAAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O2/c34-31(35)28-8-4-7-23(17-28)21-33-16-14-25-10-12-27(19-30(25)33)26-11-9-24-13-15-32(29(24)18-26)20-22-5-2-1-3-6-22/h1-19H,20-21H2,(H,34,35).
What are the key properties of 3-[[6-(1-benzylindol-6-yl)indol-1-yl]methyl]benzoic acid?
3-[[6-(1-benzylindol-6-yl)indol-1-yl]methyl]benzoic acid has a molecular weight of 456.55 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1-benzylindol-6-yl)indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90682146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).