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

C30H21FN2O2 — CID 71592578

IUPAC3-[[6-[1-(4-fluorophenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(-c6ccc(F)cc6)c5c4)cc32)c1
InChIInChI=1S/C30H21FN2O2/c31-26-8-10-27(11-9-26)33-15-13-22-5-7-24(18-29(22)33)23-6-4-21-12-14-32(28(21)17-23)19-20-2-1-3-25(16-20)30(34)35/h1-18H,19H2,(H,34,35)
InChIKeyKSTOQQHZQACXLT-UHFFFAOYSA-N
MW460.51 g/mol
LogP7.14
Rot. Bonds5

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

3-[[6-[1-(4-fluorophenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 71592578) has the molecular formula C30H21FN2O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-[[6-[1-(4-fluorophenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-(4-fluorophenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID71592578
Molecular FormulaC30H21FN2O2
Molecular Weight460.51 g/mol
Exact Mass460.16
IUPAC Name3-[[6-[1-(4-fluorophenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(-c6ccc(F)cc6)c5c4)cc32)c1
InChIInChI=1S/C30H21FN2O2/c31-26-8-10-27(11-9-26)33-15-13-22-5-7-24(18-29(22)33)23-6-4-21-12-14-32(28(21)17-23)19-20-2-1-3-25(16-20)30(34)35/h1-18H,19H2,(H,34,35)
InChIKeyKSTOQQHZQACXLT-UHFFFAOYSA-N
XLogP7.14
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Carmoxirole
CID 57364
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-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25003075
3-Cyclohexyl-1-methyl-2-phenyl-indole-6-carboxylic acid
CID 514257
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
1-Benzyl-3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275440
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-3-yl-1H-indole-6-carboxylic acid
CID 6480928
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-4-yl-1H-indole-6-carboxylic acid
CID 6480929
1-Methyl-1H-indole-6-carboxylic acid
CID 19819261
9-isobutyl-9H-carbazole-3-carboxylic acid
CID 2195915
4-{4-[1-(2-ethoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 9822631

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-(4-fluorophenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-(4-fluorophenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 71592578) is 3-[[6-[1-(4-fluorophenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-(4-fluorophenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-(4-fluorophenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(-c6ccc(F)cc6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-[1-(4-fluorophenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is KSTOQQHZQACXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21FN2O2/c31-26-8-10-27(11-9-26)33-15-13-22-5-7-24(18-29(22)33)23-6-4-21-12-14-32(28(21)17-23)19-20-2-1-3-25(16-20)30(34)35/h1-18H,19H2,(H,34,35).
What are the key properties of 3-[[6-[1-(4-fluorophenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-(4-fluorophenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 460.51 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-(4-fluorophenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 71592578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).