[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate

C20H21NO3 — CID 11919735

IUPAC[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)cc1
InChIInChI=1S/C20H21NO3/c1-13-8-10-16(11-9-13)20(23)24-15(3)19(22)21-14(2)12-17-6-4-5-7-18(17)21/h4-11,14-15H,12H2,1-3H3/t14-,15+/m1/s1
InChIKeyNHVIODCWPDBIKN-CABCVRRESA-N
MW323.39 g/mol
LogP3.52
Rot. Bonds3

About [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate

[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate (PubChem CID 11919735) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate
PubChem CID11919735
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)cc1
InChIInChI=1S/C20H21NO3/c1-13-8-10-16(11-9-13)20(23)24-15(3)19(22)21-14(2)12-17-6-4-5-7-18(17)21/h4-11,14-15H,12H2,1-3H3/t14-,15+/m1/s1
InChIKeyNHVIODCWPDBIKN-CABCVRRESA-N
XLogP3.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate 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

[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 7871839
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7373194
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018409
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methylbenzoate
CID 7717966
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717137
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 7381891
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7485583
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7837891
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175483
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
CID 39964004
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986020
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477010

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate?
The IUPAC name of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate (CID 11919735) is [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate.
What is the SMILES notation for [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate?
The canonical SMILES for [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate is Cc1ccc(C(=O)O[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)cc1.
What is the InChIKey of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate?
The InChIKey is NHVIODCWPDBIKN-CABCVRRESA-N. The full InChI is InChI=1S/C20H21NO3/c1-13-8-10-16(11-9-13)20(23)24-15(3)19(22)21-14(2)12-17-6-4-5-7-18(17)21/h4-11,14-15H,12H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate?
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate has a molecular weight of 323.39 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate is sourced from PubChem (CID 11919735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).