3-[[3-(4-naphthalen-2-ylindol-1-yl)phenyl]methylamino]benzoic acid

C32H24N2O2 — CID 53303356

IUPAC3-[[3-(4-naphthalen-2-ylindol-1-yl)phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2cccc(-n3ccc4c(-c5ccc6ccccc6c5)cccc43)c2)c1
InChIInChI=1S/C32H24N2O2/c35-32(36)26-9-4-10-27(20-26)33-21-22-6-3-11-28(18-22)34-17-16-30-29(12-5-13-31(30)34)25-15-14-23-7-1-2-8-24(23)19-25/h1-20,33H,21H2,(H,35,36)
InChIKeyVUBHFDISXVBJMI-UHFFFAOYSA-N
MW468.56 g/mol
LogP7.76
Rot. Bonds6

About 3-[[3-(4-naphthalen-2-ylindol-1-yl)phenyl]methylamino]benzoic acid

3-[[3-(4-naphthalen-2-ylindol-1-yl)phenyl]methylamino]benzoic acid (PubChem CID 53303356) has the molecular formula C32H24N2O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-[[3-(4-naphthalen-2-ylindol-1-yl)phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(4-naphthalen-2-ylindol-1-yl)phenyl]methylamino]benzoic acid
PubChem CID53303356
Molecular FormulaC32H24N2O2
Molecular Weight468.56 g/mol
Exact Mass468.18
IUPAC Name3-[[3-(4-naphthalen-2-ylindol-1-yl)phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2cccc(-n3ccc4c(-c5ccc6ccccc6c5)cccc43)c2)c1
InChIInChI=1S/C32H24N2O2/c35-32(36)26-9-4-10-27(20-26)33-21-22-6-3-11-28(18-22)34-17-16-30-29(12-5-13-31(30)34)25-15-14-23-7-1-2-8-24(23)19-25/h1-20,33H,21H2,(H,35,36)
InChIKeyVUBHFDISXVBJMI-UHFFFAOYSA-N
XLogP7.76
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Carmoxirole
CID 57364
FK-143
CID 178077
1H-indole-6-carboxylic acid
CID 595230
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
(3H)JB-93182
CID 9939572
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
3-[2-(Dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylic acid
CID 56589667
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
4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25003075

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-naphthalen-2-ylindol-1-yl)phenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[3-(4-naphthalen-2-ylindol-1-yl)phenyl]methylamino]benzoic acid (CID 53303356) is 3-[[3-(4-naphthalen-2-ylindol-1-yl)phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[3-(4-naphthalen-2-ylindol-1-yl)phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[3-(4-naphthalen-2-ylindol-1-yl)phenyl]methylamino]benzoic acid is O=C(O)c1cccc(NCc2cccc(-n3ccc4c(-c5ccc6ccccc6c5)cccc43)c2)c1.
What is the InChIKey of 3-[[3-(4-naphthalen-2-ylindol-1-yl)phenyl]methylamino]benzoic acid?
The InChIKey is VUBHFDISXVBJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O2/c35-32(36)26-9-4-10-27(20-26)33-21-22-6-3-11-28(18-22)34-17-16-30-29(12-5-13-31(30)34)25-15-14-23-7-1-2-8-24(23)19-25/h1-20,33H,21H2,(H,35,36).
What are the key properties of 3-[[3-(4-naphthalen-2-ylindol-1-yl)phenyl]methylamino]benzoic acid?
3-[[3-(4-naphthalen-2-ylindol-1-yl)phenyl]methylamino]benzoic acid has a molecular weight of 468.56 g/mol, XLogP of 7.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-naphthalen-2-ylindol-1-yl)phenyl]methylamino]benzoic acid is sourced from PubChem (CID 53303356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).