[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 1H-pyrrole-2-carboxylate

C16H16N2O3 — CID 8544547

IUPAC[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESC[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc[nH]1
InChIInChI=1S/C16H16N2O3/c1-11-9-12-5-2-3-7-14(12)18(11)15(19)10-21-16(20)13-6-4-8-17-13/h2-8,11,17H,9-10H2,1H3/t11-/m0/s1
InChIKeyDXKKAJWTBRMJPO-NSHDSACASA-N
MW284.31 g/mol
LogP2.15
Rot. Bonds3

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

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 1H-pyrrole-2-carboxylate (PubChem CID 8544547) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 1H-pyrrole-2-carboxylate
PubChem CID8544547
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESC[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc[nH]1
InChIInChI=1S/C16H16N2O3/c1-11-9-12-5-2-3-7-14(12)18(11)15(19)10-21-16(20)13-6-4-8-17-13/h2-8,11,17H,9-10H2,1H3/t11-/m0/s1
InChIKeyDXKKAJWTBRMJPO-NSHDSACASA-N
XLogP2.15
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078937
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-fluorobenzoate
CID 18776805
[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-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 7889736
[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] 2-bromobenzoate
CID 2429819
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 7170450
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 7925849
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dichlorobenzoate
CID 4790362
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 5161370
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 2399115

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 1H-pyrrole-2-carboxylate (CID 8544547) is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 1H-pyrrole-2-carboxylate is C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc[nH]1.
What is the InChIKey of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is DXKKAJWTBRMJPO-NSHDSACASA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11-9-12-5-2-3-7-14(12)18(11)15(19)10-21-16(20)13-6-4-8-17-13/h2-8,11,17H,9-10H2,1H3/t11-/m0/s1.
What are the key properties of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8544547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).