2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid

C13H16N2O5S — CID 62626247

IUPAC2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid
SMILESCC1C(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C(=O)O)cc21
InChIInChI=1S/C13H16N2O5S/c1-7-10-6-9(4-5-11(10)14-12(7)16)21(19,20)15(3)8(2)13(17)18/h4-8H,1-3H3,(H,14,16)(H,17,18)
InChIKeyPVAUITNXAPOZHE-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.84
Rot. Bonds4

About 2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid

2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid (PubChem CID 62626247) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid
PubChem CID62626247
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid
SMILESCC1C(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C(=O)O)cc21
InChIInChI=1S/C13H16N2O5S/c1-7-10-6-9(4-5-11(10)14-12(7)16)21(19,20)15(3)8(2)13(17)18/h4-8H,1-3H3,(H,14,16)(H,17,18)
InChIKeyPVAUITNXAPOZHE-UHFFFAOYSA-N
XLogP0.84
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid (CID 62626247) is 2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid is CC1C(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C(=O)O)cc21.
What is the InChIKey of 2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid?
The InChIKey is PVAUITNXAPOZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-7-10-6-9(4-5-11(10)14-12(7)16)21(19,20)15(3)8(2)13(17)18/h4-8H,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid?
2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid has a molecular weight of 312.35 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid is sourced from PubChem (CID 62626247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).