5-methoxy-3-(propylsulfonylamino)-1H-indole-2-carboxylic acid

C13H16N2O5S — CID 2032232

IUPAC5-methoxy-3-(propylsulfonylamino)-1H-indole-2-carboxylic acid
SMILESCCCS(=O)(=O)Nc1c(C(=O)O)[nH]c2ccc(OC)cc12
InChIInChI=1S/C13H16N2O5S/c1-3-6-21(18,19)15-11-9-7-8(20-2)4-5-10(9)14-12(11)13(16)17/h4-5,7,14-15H,3,6H2,1-2H3,(H,16,17)
InChIKeyJKVLWOCBSHQBGO-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.03
Rot. Bonds6

About 5-methoxy-3-(propylsulfonylamino)-1H-indole-2-carboxylic acid

5-methoxy-3-(propylsulfonylamino)-1H-indole-2-carboxylic acid (PubChem CID 2032232) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 5-methoxy-3-(propylsulfonylamino)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-3-(propylsulfonylamino)-1H-indole-2-carboxylic acid
PubChem CID2032232
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name5-methoxy-3-(propylsulfonylamino)-1H-indole-2-carboxylic acid
SMILESCCCS(=O)(=O)Nc1c(C(=O)O)[nH]c2ccc(OC)cc12
InChIInChI=1S/C13H16N2O5S/c1-3-6-21(18,19)15-11-9-7-8(20-2)4-5-10(9)14-12(11)13(16)17/h4-5,7,14-15H,3,6H2,1-2H3,(H,16,17)
InChIKeyJKVLWOCBSHQBGO-UHFFFAOYSA-N
XLogP2.03
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-(propylsulfonylamino)-1H-indole-2-carboxylic acid?
The IUPAC name of 5-methoxy-3-(propylsulfonylamino)-1H-indole-2-carboxylic acid (CID 2032232) is 5-methoxy-3-(propylsulfonylamino)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-methoxy-3-(propylsulfonylamino)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-methoxy-3-(propylsulfonylamino)-1H-indole-2-carboxylic acid is CCCS(=O)(=O)Nc1c(C(=O)O)[nH]c2ccc(OC)cc12.
What is the InChIKey of 5-methoxy-3-(propylsulfonylamino)-1H-indole-2-carboxylic acid?
The InChIKey is JKVLWOCBSHQBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-3-6-21(18,19)15-11-9-7-8(20-2)4-5-10(9)14-12(11)13(16)17/h4-5,7,14-15H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 5-methoxy-3-(propylsulfonylamino)-1H-indole-2-carboxylic acid?
5-methoxy-3-(propylsulfonylamino)-1H-indole-2-carboxylic acid has a molecular weight of 312.35 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(propylsulfonylamino)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 2032232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).