2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid

C14H18N2O4S — CID 122069004

IUPAC2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid
SMILESCc1c(S(=O)(=O)N(C)C(C)C(=O)O)c2ccccc2n1C
InChIInChI=1S/C14H18N2O4S/c1-9-13(11-7-5-6-8-12(11)15(9)3)21(19,20)16(4)10(2)14(17)18/h5-8,10H,1-4H3,(H,17,18)
InChIKeyCAPFFTDFYYVYEX-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.58
Rot. Bonds4

About 2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid

2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid (PubChem CID 122069004) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid
PubChem CID122069004
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid
SMILESCc1c(S(=O)(=O)N(C)C(C)C(=O)O)c2ccccc2n1C
InChIInChI=1S/C14H18N2O4S/c1-9-13(11-7-5-6-8-12(11)15(9)3)21(19,20)16(4)10(2)14(17)18/h5-8,10H,1-4H3,(H,17,18)
InChIKeyCAPFFTDFYYVYEX-UHFFFAOYSA-N
XLogP1.58
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Cay-10471
CID 11384493
[(3R)-3-{[(4-fluorophenyl)sulfonyl](methyl)amino}-1,2,3,4-tetrahydro-9H-carbazol-9-yl]acetic acid
CID 25817650
[3-((R)-4-Fluoro-benzenesulfonylamino)-1,2,3,4-tetrahydro-carbazol-9-yl]-acetic acid
CID 11545850
2-[3-[2-[Benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 23661689
2-[3-[2-[(3,5-Ditritiophenyl)methyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 44443308
2,5-Dimethyl-3-[[4-(methylsulfonyl)phenyl]thio]-1h-indole-1-acetic acid
CID 10023245
2-[5-Fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetic acid
CID 11176300
[6-(4-Fluoro-benzenesulfonylamino)-1,2,3,4-tetrahydro-carbazol-9-yl]-acetic acid
CID 44390242
2-[3-(1,1-Dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
CID 46890030
rac-{2-Methyl-3-[2-(3-methyl-butyl)-1,1-dioxo-2,3-dihydro-1H-1lambda*6*-benzo[d]isothiazol-3-yl]-indol-1-yl}-acetic acid
CID 46890089
[3-(2-Isopropyl-1,1-dioxo-2,3-dihydro-1h-1lambda6-benzo[d]isothiazol-3-yl)-2-methyl-indol-1-yl]-acetic acid
CID 46890134
2-[3-(1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid
CID 46890135

Frequently Asked Questions

What is the IUPAC name of 2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid?
The IUPAC name of 2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid (CID 122069004) is 2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid is Cc1c(S(=O)(=O)N(C)C(C)C(=O)O)c2ccccc2n1C.
What is the InChIKey of 2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid?
The InChIKey is CAPFFTDFYYVYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9-13(11-7-5-6-8-12(11)15(9)3)21(19,20)16(4)10(2)14(17)18/h5-8,10H,1-4H3,(H,17,18).
What are the key properties of 2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid?
2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.58, 4 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-methylamino]propanoic acid is sourced from PubChem (CID 122069004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).