ethyl 1H-indole-2-carboxylate;4-[(3-phenylindol-1-yl)methyl]aniline

C32H29N3O2 — CID 69435471

IUPACethyl 1H-indole-2-carboxylate;4-[(3-phenylindol-1-yl)methyl]aniline
SMILESCCOC(=O)c1cc2ccccc2[nH]1.Nc1ccc(Cn2cc(-c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C21H18N2.C11H11NO2/c22-18-12-10-16(11-13-18)14-23-15-20(17-6-2-1-3-7-17)19-8-4-5-9-21(19)23;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h1-13,15H,14,22H2;3-7,12H,2H2,1H3
InChIKeyXOCYFLCLKOICEO-UHFFFAOYSA-N
MW487.60 g/mol
LogP7.28
Rot. Bonds5

About ethyl 1H-indole-2-carboxylate;4-[(3-phenylindol-1-yl)methyl]aniline

ethyl 1H-indole-2-carboxylate;4-[(3-phenylindol-1-yl)methyl]aniline (PubChem CID 69435471) has the molecular formula C32H29N3O2 and a molecular weight of 487.60 g/mol. Its IUPAC name is ethyl 1H-indole-2-carboxylate;4-[(3-phenylindol-1-yl)methyl]aniline.

Molecular Properties

Compound Nameethyl 1H-indole-2-carboxylate;4-[(3-phenylindol-1-yl)methyl]aniline
PubChem CID69435471
Molecular FormulaC32H29N3O2
Molecular Weight487.60 g/mol
Exact Mass487.23
IUPAC Nameethyl 1H-indole-2-carboxylate;4-[(3-phenylindol-1-yl)methyl]aniline
SMILESCCOC(=O)c1cc2ccccc2[nH]1.Nc1ccc(Cn2cc(-c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C21H18N2.C11H11NO2/c22-18-12-10-16(11-13-18)14-23-15-20(17-6-2-1-3-7-17)19-8-4-5-9-21(19)23;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h1-13,15H,14,22H2;3-7,12H,2H2,1H3
InChIKeyXOCYFLCLKOICEO-UHFFFAOYSA-N
XLogP7.28
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 57.28
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'}

Analyze ethyl 1H-indole-2-carboxylate;4-[(3-phenylindol-1-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1H-indole-2-carboxylate;4-[(3-phenylindol-1-yl)methyl]aniline?
The IUPAC name of ethyl 1H-indole-2-carboxylate;4-[(3-phenylindol-1-yl)methyl]aniline (CID 69435471) is ethyl 1H-indole-2-carboxylate;4-[(3-phenylindol-1-yl)methyl]aniline.
What is the SMILES notation for ethyl 1H-indole-2-carboxylate;4-[(3-phenylindol-1-yl)methyl]aniline?
The canonical SMILES for ethyl 1H-indole-2-carboxylate;4-[(3-phenylindol-1-yl)methyl]aniline is CCOC(=O)c1cc2ccccc2[nH]1.Nc1ccc(Cn2cc(-c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of ethyl 1H-indole-2-carboxylate;4-[(3-phenylindol-1-yl)methyl]aniline?
The InChIKey is XOCYFLCLKOICEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2.C11H11NO2/c22-18-12-10-16(11-13-18)14-23-15-20(17-6-2-1-3-7-17)19-8-4-5-9-21(19)23;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h1-13,15H,14,22H2;3-7,12H,2H2,1H3.
What are the key properties of ethyl 1H-indole-2-carboxylate;4-[(3-phenylindol-1-yl)methyl]aniline?
ethyl 1H-indole-2-carboxylate;4-[(3-phenylindol-1-yl)methyl]aniline has a molecular weight of 487.60 g/mol, XLogP of 7.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1H-indole-2-carboxylate;4-[(3-phenylindol-1-yl)methyl]aniline is sourced from PubChem (CID 69435471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).