[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C23H23N3O3 — CID 7557171

IUPAC[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)O[C@@H](C)C(=O)N1CCc2ccccc21
InChIInChI=1S/C23H23N3O3/c1-15-21(16(2)26(24-15)19-10-5-4-6-11-19)23(28)29-17(3)22(27)25-14-13-18-9-7-8-12-20(18)25/h4-12,17H,13-14H2,1-3H3/t17-/m0/s1
InChIKeyAQMYCYFJTOXAAC-KRWDZBQOSA-N
MW389.46 g/mol
LogP3.62
Rot. Bonds4

About [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 7557171) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID7557171
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)O[C@@H](C)C(=O)N1CCc2ccccc21
InChIInChI=1S/C23H23N3O3/c1-15-21(16(2)26(24-15)19-10-5-4-6-11-19)23(28)29-17(3)22(27)25-14-13-18-9-7-8-12-20(18)25/h4-12,17H,13-14H2,1-3H3/t17-/m0/s1
InChIKeyAQMYCYFJTOXAAC-KRWDZBQOSA-N
XLogP3.62
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 40987395
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881672
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881667
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46680958
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549867
[(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] pyridine-4-carboxylate
CID 7889723
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913722
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721211
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 2661465
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786581
6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-one
CID 46279373

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 7557171) is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)O[C@@H](C)C(=O)N1CCc2ccccc21.
What is the InChIKey of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is AQMYCYFJTOXAAC-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-15-21(16(2)26(24-15)19-10-5-4-6-11-19)23(28)29-17(3)22(27)25-14-13-18-9-7-8-12-20(18)25/h4-12,17H,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 7557171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).