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

C20H18N2O3 — CID 8018409

IUPAC[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-cyanobenzoate
SMILESC[C@H](OC(=O)c1ccc(C#N)cc1)C(=O)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C20H18N2O3/c1-13-11-17-5-3-4-6-18(17)22(13)19(23)14(2)25-20(24)16-9-7-15(12-21)8-10-16/h3-10,13-14H,11H2,1-2H3/t13-,14+/m1/s1
InChIKeyPJWBDMPUNYKUFX-KGLIPLIRSA-N
MW334.38 g/mol
LogP3.08
Rot. Bonds3

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

[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-cyanobenzoate (PubChem CID 8018409) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-cyanobenzoate
PubChem CID8018409
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-cyanobenzoate
SMILESC[C@H](OC(=O)c1ccc(C#N)cc1)C(=O)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C20H18N2O3/c1-13-11-17-5-3-4-6-18(17)22(13)19(23)14(2)25-20(24)16-9-7-15(12-21)8-10-16/h3-10,13-14H,11H2,1-2H3/t13-,14+/m1/s1
InChIKeyPJWBDMPUNYKUFX-KGLIPLIRSA-N
XLogP3.08
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919735
[(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] 3-methoxybenzoate
CID 7986020
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864154
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 7381891
[(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] 2-methylbenzoate
CID 7717966
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477010
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717137
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842478
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2098386
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 7723620

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-cyanobenzoate?
The IUPAC name of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-cyanobenzoate (CID 8018409) is [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-cyanobenzoate.
What is the SMILES notation for [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-cyanobenzoate?
The canonical SMILES for [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-cyanobenzoate is C[C@H](OC(=O)c1ccc(C#N)cc1)C(=O)N1c2ccccc2C[C@H]1C.
What is the InChIKey of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-cyanobenzoate?
The InChIKey is PJWBDMPUNYKUFX-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-13-11-17-5-3-4-6-18(17)22(13)19(23)14(2)25-20(24)16-9-7-15(12-21)8-10-16/h3-10,13-14H,11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-cyanobenzoate?
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-cyanobenzoate has a molecular weight of 334.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-cyanobenzoate is sourced from PubChem (CID 8018409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).