2-[2-acetamidoethyl-(1,2-dimethylindol-3-yl)sulfonylamino]propanoic acid

C17H23N3O5S — CID 122071177

IUPAC2-[2-acetamidoethyl-(1,2-dimethylindol-3-yl)sulfonylamino]propanoic acid
SMILESCC(=O)NCCN(C(C)C(=O)O)S(=O)(=O)c1c(C)n(C)c2ccccc12
InChIInChI=1S/C17H23N3O5S/c1-11-16(14-7-5-6-8-15(14)19(11)4)26(24,25)20(12(2)17(22)23)10-9-18-13(3)21/h5-8,12H,9-10H2,1-4H3,(H,18,21)(H,22,23)
InChIKeyWKXAGMKGZXAOOS-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.09
Rot. Bonds7

About 2-[2-acetamidoethyl-(1,2-dimethylindol-3-yl)sulfonylamino]propanoic acid

2-[2-acetamidoethyl-(1,2-dimethylindol-3-yl)sulfonylamino]propanoic acid (PubChem CID 122071177) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-(1,2-dimethylindol-3-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-(1,2-dimethylindol-3-yl)sulfonylamino]propanoic acid
PubChem CID122071177
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name2-[2-acetamidoethyl-(1,2-dimethylindol-3-yl)sulfonylamino]propanoic acid
SMILESCC(=O)NCCN(C(C)C(=O)O)S(=O)(=O)c1c(C)n(C)c2ccccc12
InChIInChI=1S/C17H23N3O5S/c1-11-16(14-7-5-6-8-15(14)19(11)4)26(24,25)20(12(2)17(22)23)10-9-18-13(3)21/h5-8,12H,9-10H2,1-4H3,(H,18,21)(H,22,23)
InChIKeyWKXAGMKGZXAOOS-UHFFFAOYSA-N
XLogP1.09
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid
CID 122069004
2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid
CID 122072175
2-[2-acetamidoethyl(furan-3-ylsulfonyl)amino]propanoic acid
CID 120969003
2-[(1,2-dimethylindol-3-yl)sulfonyl-propylamino]acetic acid
CID 122071246
(2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid
CID 122069299
2-(1,2-dimethylindol-3-yl)sulfonylacetic acid
CID 82487302
1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-phenylurea
CID 16918046
1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-(2-phenylethyl)urea
CID 16918063
2-[2-acetamidoethyl-(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]propanoic acid
CID 120606514
1,2-dimethylindole-3-sulfonyl fluoride
CID 82287934
2-(1,2-dimethylindol-3-yl)-2-(methylamino)acetic acid
CID 82475185
1,2-dimethylindole-3-sulfonic acid;pyridin-1-ium
CID 160523045

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-(1,2-dimethylindol-3-yl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-(1,2-dimethylindol-3-yl)sulfonylamino]propanoic acid (CID 122071177) is 2-[2-acetamidoethyl-(1,2-dimethylindol-3-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-(1,2-dimethylindol-3-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-(1,2-dimethylindol-3-yl)sulfonylamino]propanoic acid is CC(=O)NCCN(C(C)C(=O)O)S(=O)(=O)c1c(C)n(C)c2ccccc12.
What is the InChIKey of 2-[2-acetamidoethyl-(1,2-dimethylindol-3-yl)sulfonylamino]propanoic acid?
The InChIKey is WKXAGMKGZXAOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-11-16(14-7-5-6-8-15(14)19(11)4)26(24,25)20(12(2)17(22)23)10-9-18-13(3)21/h5-8,12H,9-10H2,1-4H3,(H,18,21)(H,22,23).
What are the key properties of 2-[2-acetamidoethyl-(1,2-dimethylindol-3-yl)sulfonylamino]propanoic acid?
2-[2-acetamidoethyl-(1,2-dimethylindol-3-yl)sulfonylamino]propanoic acid has a molecular weight of 381.45 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-(1,2-dimethylindol-3-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 122071177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).