[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] thiophene-2-carboxylate

C17H17NO3S — CID 8631403

IUPAC[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cccs1)C(=O)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C17H17NO3S/c1-11-10-13-6-3-4-7-14(13)18(11)16(19)12(2)21-17(20)15-8-5-9-22-15/h3-9,11-12H,10H2,1-2H3/t11-,12+/m1/s1
InChIKeyKVOIFGWHXIRMQO-NEPJUHHUSA-N
MW315.39 g/mol
LogP3.27
Rot. Bonds3

About [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] thiophene-2-carboxylate

[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] thiophene-2-carboxylate (PubChem CID 8631403) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] thiophene-2-carboxylate
PubChem CID8631403
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cccs1)C(=O)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C17H17NO3S/c1-11-10-13-6-3-4-7-14(13)18(11)16(19)12(2)21-17(20)15-8-5-9-22-15/h3-9,11-12H,10H2,1-2H3/t11-,12+/m1/s1
InChIKeyKVOIFGWHXIRMQO-NEPJUHHUSA-N
XLogP3.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] thiophene-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7837891
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 7146703
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methylbenzoate
CID 7717966
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919735
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477010
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238472
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 7723620
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476817
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864154
[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 42887399
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7485583
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 7871839

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] thiophene-2-carboxylate (CID 8631403) is [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] thiophene-2-carboxylate is C[C@H](OC(=O)c1cccs1)C(=O)N1c2ccccc2C[C@H]1C.
What is the InChIKey of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] thiophene-2-carboxylate?
The InChIKey is KVOIFGWHXIRMQO-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-11-10-13-6-3-4-7-14(13)18(11)16(19)12(2)21-17(20)15-8-5-9-22-15/h3-9,11-12H,10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] thiophene-2-carboxylate?
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] thiophene-2-carboxylate has a molecular weight of 315.39 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 8631403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).