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

C28H22N2O2 — CID 67313507

IUPAC3-[[3-(4-phenylindol-1-yl)phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2cccc(-n3ccc4c(-c5ccccc5)cccc43)c2)c1
InChIInChI=1S/C28H22N2O2/c31-28(32)22-10-5-11-23(18-22)29-19-20-7-4-12-24(17-20)30-16-15-26-25(13-6-14-27(26)30)21-8-2-1-3-9-21/h1-18,29H,19H2,(H,31,32)
InChIKeySBUQNIOPMHGCAS-UHFFFAOYSA-N
MW418.50 g/mol
LogP6.61
Rot. Bonds6

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

3-[[3-(4-phenylindol-1-yl)phenyl]methylamino]benzoic acid (PubChem CID 67313507) has the molecular formula C28H22N2O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-[[3-(4-phenylindol-1-yl)phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(4-phenylindol-1-yl)phenyl]methylamino]benzoic acid
PubChem CID67313507
Molecular FormulaC28H22N2O2
Molecular Weight418.50 g/mol
Exact Mass418.17
IUPAC Name3-[[3-(4-phenylindol-1-yl)phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2cccc(-n3ccc4c(-c5ccccc5)cccc43)c2)c1
InChIInChI=1S/C28H22N2O2/c31-28(32)22-10-5-11-23(18-22)29-19-20-7-4-12-24(17-20)30-16-15-26-25(13-6-14-27(26)30)21-8-2-1-3-9-21/h1-18,29H,19H2,(H,31,32)
InChIKeySBUQNIOPMHGCAS-UHFFFAOYSA-N
XLogP6.61
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-phenylindol-1-yl)phenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[3-(4-phenylindol-1-yl)phenyl]methylamino]benzoic acid (CID 67313507) is 3-[[3-(4-phenylindol-1-yl)phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[3-(4-phenylindol-1-yl)phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[3-(4-phenylindol-1-yl)phenyl]methylamino]benzoic acid is O=C(O)c1cccc(NCc2cccc(-n3ccc4c(-c5ccccc5)cccc43)c2)c1.
What is the InChIKey of 3-[[3-(4-phenylindol-1-yl)phenyl]methylamino]benzoic acid?
The InChIKey is SBUQNIOPMHGCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O2/c31-28(32)22-10-5-11-23(18-22)29-19-20-7-4-12-24(17-20)30-16-15-26-25(13-6-14-27(26)30)21-8-2-1-3-9-21/h1-18,29H,19H2,(H,31,32).
What are the key properties of 3-[[3-(4-phenylindol-1-yl)phenyl]methylamino]benzoic acid?
3-[[3-(4-phenylindol-1-yl)phenyl]methylamino]benzoic acid has a molecular weight of 418.50 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-phenylindol-1-yl)phenyl]methylamino]benzoic acid is sourced from PubChem (CID 67313507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).