(2R)-1-(1H-indol-3-yl)-2-[[(2S)-2-(4-methylphenyl)butyl]amino]-2-phenylethanone

C27H28N2O — CID 159861314

IUPAC(2R)-1-(1H-indol-3-yl)-2-[[(2S)-2-(4-methylphenyl)butyl]amino]-2-phenylethanone
SMILESCC[C@H](CN[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C27H28N2O/c1-3-20(21-15-13-19(2)14-16-21)17-29-26(22-9-5-4-6-10-22)27(30)24-18-28-25-12-8-7-11-23(24)25/h4-16,18,20,26,28-29H,3,17H2,1-2H3/t20-,26-/m1/s1
InChIKeyVOLYCNYLNWDTMR-FQRUVTKNSA-N
MW396.53 g/mol
LogP6.18
Rot. Bonds8

About (2R)-1-(1H-indol-3-yl)-2-[[(2S)-2-(4-methylphenyl)butyl]amino]-2-phenylethanone

(2R)-1-(1H-indol-3-yl)-2-[[(2S)-2-(4-methylphenyl)butyl]amino]-2-phenylethanone (PubChem CID 159861314) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is (2R)-1-(1H-indol-3-yl)-2-[[(2S)-2-(4-methylphenyl)butyl]amino]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-1-(1H-indol-3-yl)-2-[[(2S)-2-(4-methylphenyl)butyl]amino]-2-phenylethanone
PubChem CID159861314
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name(2R)-1-(1H-indol-3-yl)-2-[[(2S)-2-(4-methylphenyl)butyl]amino]-2-phenylethanone
SMILESCC[C@H](CN[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C27H28N2O/c1-3-20(21-15-13-19(2)14-16-21)17-29-26(22-9-5-4-6-10-22)27(30)24-18-28-25-12-8-7-11-23(24)25/h4-16,18,20,26,28-29H,3,17H2,1-2H3/t20-,26-/m1/s1
InChIKeyVOLYCNYLNWDTMR-FQRUVTKNSA-N
XLogP6.18
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-1-(1H-indol-3-yl)-2-[[(2S)-2-(4-methylphenyl)butyl]amino]-2-phenylethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-[[(2R)-2-(4-chlorophenyl)butyl]amino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 139422950
(2R)-1-(1H-indol-3-yl)-2-(2-methoxyethylamino)-2-phenylethanone
CID 9356665
(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 158771521
2-(3-ethoxypropylamino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 42916880
1-(1H-indol-3-yl)-2-(methylamino)butan-1-one
CID 82284949
2-(1H-indol-3-yl)-N-methyl-1-(4-methylphenyl)prop-2-en-1-amine
CID 139374699
(2R)-1-(1H-indol-3-yl)-2-[[(2S)-oxolan-2-yl]methylamino]-2-phenylethanone
CID 9356699
1-(7-ethyl-1H-indol-3-yl)-2-[(4-methylphenyl)methylamino]-2-phenylethanone
CID 4851610
(2R)-1-(1H-indol-3-yl)-2-phenyl-2-(2-piperidin-1-ylethylamino)ethanone
CID 158771523
(2S)-2-[[(1R)-1-(furan-2-yl)ethyl]amino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 9441385
N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide
CID 160969332
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone
CID 139422939

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1H-indol-3-yl)-2-[[(2S)-2-(4-methylphenyl)butyl]amino]-2-phenylethanone?
The IUPAC name of (2R)-1-(1H-indol-3-yl)-2-[[(2S)-2-(4-methylphenyl)butyl]amino]-2-phenylethanone (CID 159861314) is (2R)-1-(1H-indol-3-yl)-2-[[(2S)-2-(4-methylphenyl)butyl]amino]-2-phenylethanone.
What is the SMILES notation for (2R)-1-(1H-indol-3-yl)-2-[[(2S)-2-(4-methylphenyl)butyl]amino]-2-phenylethanone?
The canonical SMILES for (2R)-1-(1H-indol-3-yl)-2-[[(2S)-2-(4-methylphenyl)butyl]amino]-2-phenylethanone is CC[C@H](CN[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of (2R)-1-(1H-indol-3-yl)-2-[[(2S)-2-(4-methylphenyl)butyl]amino]-2-phenylethanone?
The InChIKey is VOLYCNYLNWDTMR-FQRUVTKNSA-N. The full InChI is InChI=1S/C27H28N2O/c1-3-20(21-15-13-19(2)14-16-21)17-29-26(22-9-5-4-6-10-22)27(30)24-18-28-25-12-8-7-11-23(24)25/h4-16,18,20,26,28-29H,3,17H2,1-2H3/t20-,26-/m1/s1.
What are the key properties of (2R)-1-(1H-indol-3-yl)-2-[[(2S)-2-(4-methylphenyl)butyl]amino]-2-phenylethanone?
(2R)-1-(1H-indol-3-yl)-2-[[(2S)-2-(4-methylphenyl)butyl]amino]-2-phenylethanone has a molecular weight of 396.53 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1H-indol-3-yl)-2-[[(2S)-2-(4-methylphenyl)butyl]amino]-2-phenylethanone is sourced from PubChem (CID 159861314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).