4-methyl-2-(5-methyl-2,3-dioxoindol-1-yl)pentanoic acid

C15H17NO4 — CID 67775873

IUPAC4-methyl-2-(5-methyl-2,3-dioxoindol-1-yl)pentanoic acid
SMILESCc1ccc2c(c1)C(=O)C(=O)N2C(CC(C)C)C(=O)O
InChIInChI=1S/C15H17NO4/c1-8(2)6-12(15(19)20)16-11-5-4-9(3)7-10(11)13(17)14(16)18/h4-5,7-8,12H,6H2,1-3H3,(H,19,20)
InChIKeyDVVOYDXVHGZDDU-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.02
Rot. Bonds4

About 4-methyl-2-(5-methyl-2,3-dioxoindol-1-yl)pentanoic acid

4-methyl-2-(5-methyl-2,3-dioxoindol-1-yl)pentanoic acid (PubChem CID 67775873) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-methyl-2-(5-methyl-2,3-dioxoindol-1-yl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(5-methyl-2,3-dioxoindol-1-yl)pentanoic acid
PubChem CID67775873
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name4-methyl-2-(5-methyl-2,3-dioxoindol-1-yl)pentanoic acid
SMILESCc1ccc2c(c1)C(=O)C(=O)N2C(CC(C)C)C(=O)O
InChIInChI=1S/C15H17NO4/c1-8(2)6-12(15(19)20)16-11-5-4-9(3)7-10(11)13(17)14(16)18/h4-5,7-8,12H,6H2,1-3H3,(H,19,20)
InChIKeyDVVOYDXVHGZDDU-UHFFFAOYSA-N
XLogP2.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(5-methyl-2,3-dioxoindol-1-yl)pentanoic acid?
The IUPAC name of 4-methyl-2-(5-methyl-2,3-dioxoindol-1-yl)pentanoic acid (CID 67775873) is 4-methyl-2-(5-methyl-2,3-dioxoindol-1-yl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(5-methyl-2,3-dioxoindol-1-yl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(5-methyl-2,3-dioxoindol-1-yl)pentanoic acid is Cc1ccc2c(c1)C(=O)C(=O)N2C(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-(5-methyl-2,3-dioxoindol-1-yl)pentanoic acid?
The InChIKey is DVVOYDXVHGZDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-8(2)6-12(15(19)20)16-11-5-4-9(3)7-10(11)13(17)14(16)18/h4-5,7-8,12H,6H2,1-3H3,(H,19,20).
What are the key properties of 4-methyl-2-(5-methyl-2,3-dioxoindol-1-yl)pentanoic acid?
4-methyl-2-(5-methyl-2,3-dioxoindol-1-yl)pentanoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(5-methyl-2,3-dioxoindol-1-yl)pentanoic acid is sourced from PubChem (CID 67775873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).