(2S)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid

C13H14N2O5S — CID 45290992

IUPAC(2S)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
SMILESO=C1Cc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)O)ccc2N1
InChIInChI=1S/C13H14N2O5S/c16-12-7-8-6-9(3-4-10(8)14-12)21(19,20)15-5-1-2-11(15)13(17)18/h3-4,6,11H,1-2,5,7H2,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyBBFDCEIFVLKUOK-NSHDSACASA-N
MW310.33 g/mol
LogP0.42
Rot. Bonds3

About (2S)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid (PubChem CID 45290992) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is (2S)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
PubChem CID45290992
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name(2S)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
SMILESO=C1Cc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)O)ccc2N1
InChIInChI=1S/C13H14N2O5S/c16-12-7-8-6-9(3-4-10(8)14-12)21(19,20)15-5-1-2-11(15)13(17)18/h3-4,6,11H,1-2,5,7H2,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyBBFDCEIFVLKUOK-NSHDSACASA-N
XLogP0.42
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 647028
5-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydroindol-2-one
CID 110873172
(2S)-1-(2-oxo-1,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 96669399
N-cyclohexyl-1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 5209840
5-(2-pyridin-3-ylpyrrolidin-1-yl)sulfonyl-1,3-dihydroindol-2-one
CID 110871612
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-1,3-dihydroindol-2-one
CID 110867929
5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-1,3-dihydroindol-2-one
CID 66291252
5-(2,4-dimethylpiperazin-1-yl)sulfonyl-1,3-dihydroindol-2-one
CID 110707877
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 75110472
1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 43235907
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid (CID 45290992) is (2S)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid is O=C1Cc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)O)ccc2N1.
What is the InChIKey of (2S)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BBFDCEIFVLKUOK-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N2O5S/c16-12-7-8-6-9(3-4-10(8)14-12)21(19,20)15-5-1-2-11(15)13(17)18/h3-4,6,11H,1-2,5,7H2,(H,14,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 45290992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).