3-[[3-[4-(4-methylphenyl)indol-1-yl]phenyl]methylamino]benzoic acid

C29H24N2O2 — CID 90671792

IUPAC3-[[3-[4-(4-methylphenyl)indol-1-yl]phenyl]methylamino]benzoic acid
SMILESCc1ccc(-c2cccc3c2ccn3-c2cccc(CNc3cccc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C29H24N2O2/c1-20-11-13-22(14-12-20)26-9-4-10-28-27(26)15-16-31(28)25-8-2-5-21(17-25)19-30-24-7-3-6-23(18-24)29(32)33/h2-18,30H,19H2,1H3,(H,32,33)
InChIKeyAMMBEJKTNHHOCP-UHFFFAOYSA-N
MW432.52 g/mol
LogP6.92
Rot. Bonds6

About 3-[[3-[4-(4-methylphenyl)indol-1-yl]phenyl]methylamino]benzoic acid

3-[[3-[4-(4-methylphenyl)indol-1-yl]phenyl]methylamino]benzoic acid (PubChem CID 90671792) has the molecular formula C29H24N2O2 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[[3-[4-(4-methylphenyl)indol-1-yl]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[4-(4-methylphenyl)indol-1-yl]phenyl]methylamino]benzoic acid
PubChem CID90671792
Molecular FormulaC29H24N2O2
Molecular Weight432.52 g/mol
Exact Mass432.18
IUPAC Name3-[[3-[4-(4-methylphenyl)indol-1-yl]phenyl]methylamino]benzoic acid
SMILESCc1ccc(-c2cccc3c2ccn3-c2cccc(CNc3cccc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C29H24N2O2/c1-20-11-13-22(14-12-20)26-9-4-10-28-27(26)15-16-31(28)25-8-2-5-21(17-25)19-30-24-7-3-6-23(18-24)29(32)33/h2-18,30H,19H2,1H3,(H,32,33)
InChIKeyAMMBEJKTNHHOCP-UHFFFAOYSA-N
XLogP6.92
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(4-methylphenyl)indol-1-yl]phenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[3-[4-(4-methylphenyl)indol-1-yl]phenyl]methylamino]benzoic acid (CID 90671792) is 3-[[3-[4-(4-methylphenyl)indol-1-yl]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[3-[4-(4-methylphenyl)indol-1-yl]phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[3-[4-(4-methylphenyl)indol-1-yl]phenyl]methylamino]benzoic acid is Cc1ccc(-c2cccc3c2ccn3-c2cccc(CNc3cccc(C(=O)O)c3)c2)cc1.
What is the InChIKey of 3-[[3-[4-(4-methylphenyl)indol-1-yl]phenyl]methylamino]benzoic acid?
The InChIKey is AMMBEJKTNHHOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O2/c1-20-11-13-22(14-12-20)26-9-4-10-28-27(26)15-16-31(28)25-8-2-5-21(17-25)19-30-24-7-3-6-23(18-24)29(32)33/h2-18,30H,19H2,1H3,(H,32,33).
What are the key properties of 3-[[3-[4-(4-methylphenyl)indol-1-yl]phenyl]methylamino]benzoic acid?
3-[[3-[4-(4-methylphenyl)indol-1-yl]phenyl]methylamino]benzoic acid has a molecular weight of 432.52 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(4-methylphenyl)indol-1-yl]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 90671792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).