[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate

C17H16N2O3 — CID 7889736

IUPAC[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate
SMILESC[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccncc1
InChIInChI=1S/C17H16N2O3/c1-12-10-14-4-2-3-5-15(14)19(12)16(20)11-22-17(21)13-6-8-18-9-7-13/h2-9,12H,10-11H2,1H3/t12-/m0/s1
InChIKeyJRGKCXVNEQBRFK-LBPRGKRZSA-N
MW296.33 g/mol
LogP2.22
Rot. Bonds3

About [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 7889736) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate
PubChem CID7889736
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate
SMILESC[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccncc1
InChIInChI=1S/C17H16N2O3/c1-12-10-14-4-2-3-5-15(14)19(12)16(20)11-22-17(21)13-6-8-18-9-7-13/h2-9,12H,10-11H2,1H3/t12-/m0/s1
InChIKeyJRGKCXVNEQBRFK-LBPRGKRZSA-N
XLogP2.22
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 9413327
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 9413325
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078937
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-ethylbenzoate
CID 42962850
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 7925849
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7485166
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 2127625
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 4241006
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2434355
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4533666
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7381920

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate (CID 7889736) is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate is C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccncc1.
What is the InChIKey of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is JRGKCXVNEQBRFK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-12-10-14-4-2-3-5-15(14)19(12)16(20)11-22-17(21)13-6-8-18-9-7-13/h2-9,12H,10-11H2,1H3/t12-/m0/s1.
What are the key properties of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate?
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 7889736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).