2-[(1,2-dimethylindol-3-yl)sulfonyl-propylamino]acetic acid

C15H20N2O4S — CID 122071246

IUPAC2-[(1,2-dimethylindol-3-yl)sulfonyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)S(=O)(=O)c1c(C)n(C)c2ccccc12
InChIInChI=1S/C15H20N2O4S/c1-4-9-17(10-14(18)19)22(20,21)15-11(2)16(3)13-8-6-5-7-12(13)15/h5-8H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyPQTWHLXFLMZGNL-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.97
Rot. Bonds6

About 2-[(1,2-dimethylindol-3-yl)sulfonyl-propylamino]acetic acid

2-[(1,2-dimethylindol-3-yl)sulfonyl-propylamino]acetic acid (PubChem CID 122071246) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[(1,2-dimethylindol-3-yl)sulfonyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,2-dimethylindol-3-yl)sulfonyl-propylamino]acetic acid
PubChem CID122071246
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name2-[(1,2-dimethylindol-3-yl)sulfonyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)S(=O)(=O)c1c(C)n(C)c2ccccc12
InChIInChI=1S/C15H20N2O4S/c1-4-9-17(10-14(18)19)22(20,21)15-11(2)16(3)13-8-6-5-7-12(13)15/h5-8H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyPQTWHLXFLMZGNL-UHFFFAOYSA-N
XLogP1.97
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid
CID 122072175
2-(1,2-dimethylindol-3-yl)sulfonylacetic acid
CID 82487302
2-[(2,6-difluorophenyl)sulfonyl-propylamino]acetic acid
CID 61007874
2-[naphthalen-1-ylsulfonyl(propyl)amino]acetic acid
CID 114533570
2-[2-acetamidoethyl-(1,2-dimethylindol-3-yl)sulfonylamino]propanoic acid
CID 122071177
1,2-dimethylindole-3-sulfonyl fluoride
CID 82287934
2-[[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]-methylamino]acetic acid
CID 82489066
1,2-dimethylindole-3-sulfonic acid;pyridin-1-ium
CID 160523045
2-(1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid
CID 82242835
(2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid
CID 122069299
2-[propyl-(3-sulfamoylphenyl)sulfonylamino]acetic acid
CID 61008189
1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-phenylurea
CID 16918046

Frequently Asked Questions

What is the IUPAC name of 2-[(1,2-dimethylindol-3-yl)sulfonyl-propylamino]acetic acid?
The IUPAC name of 2-[(1,2-dimethylindol-3-yl)sulfonyl-propylamino]acetic acid (CID 122071246) is 2-[(1,2-dimethylindol-3-yl)sulfonyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(1,2-dimethylindol-3-yl)sulfonyl-propylamino]acetic acid?
The canonical SMILES for 2-[(1,2-dimethylindol-3-yl)sulfonyl-propylamino]acetic acid is CCCN(CC(=O)O)S(=O)(=O)c1c(C)n(C)c2ccccc12.
What is the InChIKey of 2-[(1,2-dimethylindol-3-yl)sulfonyl-propylamino]acetic acid?
The InChIKey is PQTWHLXFLMZGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-4-9-17(10-14(18)19)22(20,21)15-11(2)16(3)13-8-6-5-7-12(13)15/h5-8H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[(1,2-dimethylindol-3-yl)sulfonyl-propylamino]acetic acid?
2-[(1,2-dimethylindol-3-yl)sulfonyl-propylamino]acetic acid has a molecular weight of 324.40 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2-dimethylindol-3-yl)sulfonyl-propylamino]acetic acid is sourced from PubChem (CID 122071246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).