4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid

C14H20N2O4S — CID 82752043

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2CCC3CCCCC32)cc1C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-15-9-11(8-13(15)14(17)18)21(19,20)16-7-6-10-4-2-3-5-12(10)16/h8-10,12H,2-7H2,1H3,(H,17,18)
InChIKeyGZVXMEYYWIPZOE-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.68
Rot. Bonds3

About 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid (PubChem CID 82752043) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid
PubChem CID82752043
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2CCC3CCCCC32)cc1C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-15-9-11(8-13(15)14(17)18)21(19,20)16-7-6-10-4-2-3-5-12(10)16/h8-10,12H,2-7H2,1H3,(H,17,18)
InChIKeyGZVXMEYYWIPZOE-UHFFFAOYSA-N
XLogP1.68
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid with MolForge

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Related Compounds

methyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate
CID 92722770
4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid
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1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
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4-(3-aminopyrrolidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
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CID 107214986
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenol
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4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
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N-(cyclohexylmethyl)-N-cyclopropyl-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid (CID 82752043) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid is Cn1cc(S(=O)(=O)N2CCC3CCCCC32)cc1C(=O)O.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid?
The InChIKey is GZVXMEYYWIPZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-15-9-11(8-13(15)14(17)18)21(19,20)16-7-6-10-4-2-3-5-12(10)16/h8-10,12H,2-7H2,1H3,(H,17,18).
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 82752043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).