4-amino-4-(1-methyl-2-oxo-3H-indol-7-yl)butanoic acid

C13H16N2O3 — CID 117373605

IUPAC4-amino-4-(1-methyl-2-oxo-3H-indol-7-yl)butanoic acid
SMILESCN1C(=O)Cc2cccc(C(N)CCC(=O)O)c21
InChIInChI=1S/C13H16N2O3/c1-15-11(16)7-8-3-2-4-9(13(8)15)10(14)5-6-12(17)18/h2-4,10H,5-7,14H2,1H3,(H,17,18)
InChIKeyQGRYDLHPAKKGEA-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.07
Rot. Bonds4

About 4-amino-4-(1-methyl-2-oxo-3H-indol-7-yl)butanoic acid

4-amino-4-(1-methyl-2-oxo-3H-indol-7-yl)butanoic acid (PubChem CID 117373605) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-amino-4-(1-methyl-2-oxo-3H-indol-7-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(1-methyl-2-oxo-3H-indol-7-yl)butanoic acid
PubChem CID117373605
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-amino-4-(1-methyl-2-oxo-3H-indol-7-yl)butanoic acid
SMILESCN1C(=O)Cc2cccc(C(N)CCC(=O)O)c21
InChIInChI=1S/C13H16N2O3/c1-15-11(16)7-8-3-2-4-9(13(8)15)10(14)5-6-12(17)18/h2-4,10H,5-7,14H2,1H3,(H,17,18)
InChIKeyQGRYDLHPAKKGEA-UHFFFAOYSA-N
XLogP1.07
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(1-methyl-2-oxo-3H-indol-7-yl)butanoic acid?
The IUPAC name of 4-amino-4-(1-methyl-2-oxo-3H-indol-7-yl)butanoic acid (CID 117373605) is 4-amino-4-(1-methyl-2-oxo-3H-indol-7-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(1-methyl-2-oxo-3H-indol-7-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(1-methyl-2-oxo-3H-indol-7-yl)butanoic acid is CN1C(=O)Cc2cccc(C(N)CCC(=O)O)c21.
What is the InChIKey of 4-amino-4-(1-methyl-2-oxo-3H-indol-7-yl)butanoic acid?
The InChIKey is QGRYDLHPAKKGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-15-11(16)7-8-3-2-4-9(13(8)15)10(14)5-6-12(17)18/h2-4,10H,5-7,14H2,1H3,(H,17,18).
What are the key properties of 4-amino-4-(1-methyl-2-oxo-3H-indol-7-yl)butanoic acid?
4-amino-4-(1-methyl-2-oxo-3H-indol-7-yl)butanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(1-methyl-2-oxo-3H-indol-7-yl)butanoic acid is sourced from PubChem (CID 117373605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).