[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate

C21H20N4O3 — CID 39964004

IUPAC[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESC[C@@H]1Cc2ccccc2N1C(=O)[C@@H](C)OC(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H20N4O3/c1-14-11-17-5-3-4-6-19(17)25(14)20(26)15(2)28-21(27)16-7-9-18(10-8-16)24-13-22-12-23-24/h3-10,12-15H,11H2,1-2H3/t14-,15-/m1/s1
InChIKeyMCTJMCGVOQZUAD-HUUCEWRRSA-N
MW376.42 g/mol
LogP2.79
Rot. Bonds4

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

[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 39964004) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
PubChem CID39964004
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESC[C@@H]1Cc2ccccc2N1C(=O)[C@@H](C)OC(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H20N4O3/c1-14-11-17-5-3-4-6-19(17)25(14)20(26)15(2)28-21(27)16-7-9-18(10-8-16)24-13-22-12-23-24/h3-10,12-15H,11H2,1-2H3/t14-,15-/m1/s1
InChIKeyMCTJMCGVOQZUAD-HUUCEWRRSA-N
XLogP2.79
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018409
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717137
2-O-methyl 6-O-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate
CID 97024884
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 7381891
[(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
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methylbenzoate
CID 7717966
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012685
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate (CID 39964004) is [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate is C[C@@H]1Cc2ccccc2N1C(=O)[C@@H](C)OC(=O)c1ccc(-n2cncn2)cc1.
What is the InChIKey of [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is MCTJMCGVOQZUAD-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14-11-17-5-3-4-6-19(17)25(14)20(26)15(2)28-21(27)16-7-9-18(10-8-16)24-13-22-12-23-24/h3-10,12-15H,11H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate?
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 376.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 39964004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).