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

C15H18N2O5S — CID 75110472

IUPAC1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CCc2cc(S(=O)(=O)N3CCCC3C(=O)O)ccc21
InChIInChI=1S/C15H18N2O5S/c1-10(18)16-8-6-11-9-12(4-5-13(11)16)23(21,22)17-7-2-3-14(17)15(19)20/h4-5,9,14H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyMKGWPWUWBZTPIK-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.83
Rot. Bonds3

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

1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid (PubChem CID 75110472) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
PubChem CID75110472
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CCc2cc(S(=O)(=O)N3CCCC3C(=O)O)ccc21
InChIInChI=1S/C15H18N2O5S/c1-10(18)16-8-6-11-9-12(4-5-13(11)16)23(21,22)17-7-2-3-14(17)15(19)20/h4-5,9,14H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyMKGWPWUWBZTPIK-UHFFFAOYSA-N
XLogP0.83
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2-cyclopropylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 110871860
1-[5-(2-ethylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 110429038
1-[5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 119990877
1-[5-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 119984768
1-(1-acetyl-2,3-dihydroindol-5-yl)pyrrolidine-2-carboxylic acid
CID 82537981
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 647028
1-[5-(2,3-dimethylmorpholin-4-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 110727870
1-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 119989182
1-[5-(4-benzylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 7436981
1-[5-(3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 119981862
1-acetyl-N-hydroxy-2,3-dihydroindole-5-sulfonamide
CID 82088952
(1-acetyl-2,3-dihydroindol-5-yl)sulfonylformamide
CID 117038028

Frequently Asked Questions

What is the IUPAC name of 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid (CID 75110472) is 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid is CC(=O)N1CCc2cc(S(=O)(=O)N3CCCC3C(=O)O)ccc21.
What is the InChIKey of 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MKGWPWUWBZTPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-10(18)16-8-6-11-9-12(4-5-13(11)16)23(21,22)17-7-2-3-14(17)15(19)20/h4-5,9,14H,2-3,6-8H2,1H3,(H,19,20).
What are the key properties of 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 338.39 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 75110472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).