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

C31H25N3O2 — CID 155527491

IUPAC3-[[6-[1-[(4-aminophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESNc1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)cc1
InChIInChI=1S/C31H25N3O2/c32-28-10-4-21(5-11-28)19-33-14-12-23-6-8-25(17-29(23)33)26-9-7-24-13-15-34(30(24)18-26)20-22-2-1-3-27(16-22)31(35)36/h1-18H,19-20,32H2,(H,35,36)
InChIKeyAIACHBKCJKILTE-UHFFFAOYSA-N
MW471.56 g/mol
LogP6.64
Rot. Bonds6

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

3-[[6-[1-[(4-aminophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 155527491) has the molecular formula C31H25N3O2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-[[6-[1-[(4-aminophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[(4-aminophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID155527491
Molecular FormulaC31H25N3O2
Molecular Weight471.56 g/mol
Exact Mass471.19
IUPAC Name3-[[6-[1-[(4-aminophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESNc1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)cc1
InChIInChI=1S/C31H25N3O2/c32-28-10-4-21(5-11-28)19-33-14-12-23-6-8-25(17-29(23)33)26-9-7-24-13-15-34(30(24)18-26)20-22-2-1-3-27(16-22)31(35)36/h1-18H,19-20,32H2,(H,35,36)
InChIKeyAIACHBKCJKILTE-UHFFFAOYSA-N
XLogP6.64
TPSA73.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Carmoxirole
CID 57364
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
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
Indolo[6,7-a]pyrrolo[3,4-c]carbazole deriv. 3f
CID 5330724
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
5-Carboxytryptamine
CID 19605739
4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25003075
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
(R)-4'-((5-(1-(4-fluorophenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074929
US9682968, Example-25a (+)
CID 90466447

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[(4-aminophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[(4-aminophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 155527491) is 3-[[6-[1-[(4-aminophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[(4-aminophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[(4-aminophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is Nc1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)cc1.
What is the InChIKey of 3-[[6-[1-[(4-aminophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is AIACHBKCJKILTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O2/c32-28-10-4-21(5-11-28)19-33-14-12-23-6-8-25(17-29(23)33)26-9-7-24-13-15-34(30(24)18-26)20-22-2-1-3-27(16-22)31(35)36/h1-18H,19-20,32H2,(H,35,36).
What are the key properties of 3-[[6-[1-[(4-aminophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-[(4-aminophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 471.56 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[(4-aminophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 155527491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).