2-[4-[[5-[[(4-cyanophenyl)methylamino]methyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C33H29N3O2 — CID 144948543

IUPAC2-[4-[[5-[[(4-cyanophenyl)methylamino]methyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(CNCc3ccc(C#N)cc3)cc12
InChIInChI=1S/C33H29N3O2/c1-22-23(2)36(21-26-11-14-28(15-12-26)29-5-3-4-6-30(29)33(37)38)32-16-13-27(17-31(22)32)20-35-19-25-9-7-24(18-34)8-10-25/h3-17,35H,19-21H2,1-2H3,(H,37,38)
InChIKeyOTLQTZXTEZTLBN-UHFFFAOYSA-N
MW499.61 g/mol
LogP6.83
Rot. Bonds8

About 2-[4-[[5-[[(4-cyanophenyl)methylamino]methyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[[(4-cyanophenyl)methylamino]methyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 144948543) has the molecular formula C33H29N3O2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[4-[[5-[[(4-cyanophenyl)methylamino]methyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[[(4-cyanophenyl)methylamino]methyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID144948543
Molecular FormulaC33H29N3O2
Molecular Weight499.61 g/mol
Exact Mass499.23
IUPAC Name2-[4-[[5-[[(4-cyanophenyl)methylamino]methyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(CNCc3ccc(C#N)cc3)cc12
InChIInChI=1S/C33H29N3O2/c1-22-23(2)36(21-26-11-14-28(15-12-26)29-5-3-4-6-30(29)33(37)38)32-16-13-27(17-31(22)32)20-35-19-25-9-7-24(18-34)8-10-25/h3-17,35H,19-21H2,1-2H3,(H,37,38)
InChIKeyOTLQTZXTEZTLBN-UHFFFAOYSA-N
XLogP6.83
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[2,3-dimethyl-5-[[(4-propan-2-ylphenyl)methylamino]methyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 144948632
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
2-[4-[[5-[[(1S)-1-(2-cyanophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71109475
2-[4-[[5-[[4-[amino(hydroxy)amino]phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 144948606
2-[4-[[2,3-dimethyl-5-[(1-pyridin-2-ylethylamino)methyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 123872149
2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 71074997
2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 89285546
2-[4-[[2,3-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074745
2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074845
2-(4-cyanophenyl)benzoic acid
CID 2757952
2-[4-[[2,3-dimethyl-5-[[(1S)-1-pyridin-2-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 54579802
2-[4-[[2,3-dimethyl-5-[(3-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(4-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(4-phenylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 158881479

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[(4-cyanophenyl)methylamino]methyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[(4-cyanophenyl)methylamino]methyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 144948543) is 2-[4-[[5-[[(4-cyanophenyl)methylamino]methyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[(4-cyanophenyl)methylamino]methyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[(4-cyanophenyl)methylamino]methyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(CNCc3ccc(C#N)cc3)cc12.
What is the InChIKey of 2-[4-[[5-[[(4-cyanophenyl)methylamino]methyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is OTLQTZXTEZTLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O2/c1-22-23(2)36(21-26-11-14-28(15-12-26)29-5-3-4-6-30(29)33(37)38)32-16-13-27(17-31(22)32)20-35-19-25-9-7-24(18-34)8-10-25/h3-17,35H,19-21H2,1-2H3,(H,37,38).
What are the key properties of 2-[4-[[5-[[(4-cyanophenyl)methylamino]methyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[(4-cyanophenyl)methylamino]methyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 499.61 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[(4-cyanophenyl)methylamino]methyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 144948543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).