3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid

C17H15NO4 — CID 101113104

IUPAC3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid
SMILESCc1c(CCC(=O)O)c2c(n1C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H15NO4/c1-9-10(7-8-13(19)20)14-15(18(9)2)17(22)12-6-4-3-5-11(12)16(14)21/h3-6H,7-8H2,1-2H3,(H,19,20)
InChIKeyQOXITYQTWZWOIT-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.13
Rot. Bonds3

About 3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid

3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid (PubChem CID 101113104) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid
PubChem CID101113104
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid
SMILESCc1c(CCC(=O)O)c2c(n1C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H15NO4/c1-9-10(7-8-13(19)20)14-15(18(9)2)17(22)12-6-4-3-5-11(12)16(14)21/h3-6H,7-8H2,1-2H3,(H,19,20)
InChIKeyQOXITYQTWZWOIT-UHFFFAOYSA-N
XLogP2.13
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid?
The IUPAC name of 3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid (CID 101113104) is 3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid?
The canonical SMILES for 3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid is Cc1c(CCC(=O)O)c2c(n1C)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid?
The InChIKey is QOXITYQTWZWOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-9-10(7-8-13(19)20)14-15(18(9)2)17(22)12-6-4-3-5-11(12)16(14)21/h3-6H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid?
3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid has a molecular weight of 297.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid is sourced from PubChem (CID 101113104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).