2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C14H17NO5S — CID 9063978

IUPAC2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCC(=O)COC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O
InChIInChI=1S/C14H17NO5S/c1-9-6-12-7-11(14(17)20-8-10(2)16)4-5-13(12)15(9)21(3,18)19/h4-5,7,9H,6,8H2,1-3H3/t9-/m1/s1
InChIKeyXVIJIPNKPOLSHW-SECBINFHSA-N
MW311.36 g/mol
LogP1.14
Rot. Bonds4

About 2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 9063978) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID9063978
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCC(=O)COC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O
InChIInChI=1S/C14H17NO5S/c1-9-6-12-7-11(14(17)20-8-10(2)16)4-5-13(12)15(9)21(3,18)19/h4-5,7,9H,6,8H2,1-3H3/t9-/m1/s1
InChIKeyXVIJIPNKPOLSHW-SECBINFHSA-N
XLogP1.14
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064244
[2-(tert-butylamino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 47008863
(2-oxo-2-thiophen-2-ylethyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064099
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 33404004
[2-(2-methoxyethylamino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064164
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8677189
(4-chlorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55382144
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472294
[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064015
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55385859
(2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472400
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of 2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 9063978) is 2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for 2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for 2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is CC(=O)COC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O.
What is the InChIKey of 2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is XVIJIPNKPOLSHW-SECBINFHSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-9-6-12-7-11(14(17)20-8-10(2)16)4-5-13(12)15(9)21(3,18)19/h4-5,7,9H,6,8H2,1-3H3/t9-/m1/s1.
What are the key properties of 2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 9063978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).