[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

C26H22N4O3 — CID 40987395

IUPAC[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESC[C@@H](OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C26H22N4O3/c1-18(25(31)29-17-16-19-10-8-9-15-22(19)29)33-26(32)23-27-24(20-11-4-2-5-12-20)30(28-23)21-13-6-3-7-14-21/h2-15,18H,16-17H2,1H3/t18-/m1/s1
InChIKeySKEFVLOYXNZNNW-GOSISDBHSA-N
MW438.49 g/mol
LogP4.07
Rot. Bonds5

About [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 40987395) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID40987395
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESC[C@@H](OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C26H22N4O3/c1-18(25(31)29-17-16-19-10-8-9-15-22(19)29)33-26(32)23-27-24(20-11-4-2-5-12-20)30(28-23)21-13-6-3-7-14-21/h2-15,18H,16-17H2,1H3/t18-/m1/s1
InChIKeySKEFVLOYXNZNNW-GOSISDBHSA-N
XLogP4.07
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46680958
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557171
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721211
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 6915560
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7889723
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46519413
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 7457580
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 16525586
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 2661530
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 29247291
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 2078561

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 40987395) is [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is C[C@@H](OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(=O)N1CCc2ccccc21.
What is the InChIKey of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is SKEFVLOYXNZNNW-GOSISDBHSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-18(25(31)29-17-16-19-10-8-9-15-22(19)29)33-26(32)23-27-24(20-11-4-2-5-12-20)30(28-23)21-13-6-3-7-14-21/h2-15,18H,16-17H2,1H3/t18-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 438.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 40987395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).