1-(naphthalen-2-ylmethyl)-2,3-dioxoindole-5-carboxylic acid

C20H13NO4 — CID 11631316

IUPAC1-(naphthalen-2-ylmethyl)-2,3-dioxoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1
InChIInChI=1S/C20H13NO4/c22-18-16-10-15(20(24)25)7-8-17(16)21(19(18)23)11-12-5-6-13-3-1-2-4-14(13)9-12/h1-10H,11H2,(H,24,25)
InChIKeyCDQXORKPLJMKQR-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.27
Rot. Bonds3

About 1-(naphthalen-2-ylmethyl)-2,3-dioxoindole-5-carboxylic acid

1-(naphthalen-2-ylmethyl)-2,3-dioxoindole-5-carboxylic acid (PubChem CID 11631316) has the molecular formula C20H13NO4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 1-(naphthalen-2-ylmethyl)-2,3-dioxoindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(naphthalen-2-ylmethyl)-2,3-dioxoindole-5-carboxylic acid
PubChem CID11631316
Molecular FormulaC20H13NO4
Molecular Weight331.33 g/mol
Exact Mass331.08
IUPAC Name1-(naphthalen-2-ylmethyl)-2,3-dioxoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1
InChIInChI=1S/C20H13NO4/c22-18-16-10-15(20(24)25)7-8-17(16)21(19(18)23)11-12-5-6-13-3-1-2-4-14(13)9-12/h1-10H,11H2,(H,24,25)
InChIKeyCDQXORKPLJMKQR-UHFFFAOYSA-N
XLogP3.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.27
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 1-(naphthalen-2-ylmethyl)-2,3-dioxoindole-5-carboxylic acid?
The IUPAC name of 1-(naphthalen-2-ylmethyl)-2,3-dioxoindole-5-carboxylic acid (CID 11631316) is 1-(naphthalen-2-ylmethyl)-2,3-dioxoindole-5-carboxylic acid.
What is the SMILES notation for 1-(naphthalen-2-ylmethyl)-2,3-dioxoindole-5-carboxylic acid?
The canonical SMILES for 1-(naphthalen-2-ylmethyl)-2,3-dioxoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1.
What is the InChIKey of 1-(naphthalen-2-ylmethyl)-2,3-dioxoindole-5-carboxylic acid?
The InChIKey is CDQXORKPLJMKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4/c22-18-16-10-15(20(24)25)7-8-17(16)21(19(18)23)11-12-5-6-13-3-1-2-4-14(13)9-12/h1-10H,11H2,(H,24,25).
What are the key properties of 1-(naphthalen-2-ylmethyl)-2,3-dioxoindole-5-carboxylic acid?
1-(naphthalen-2-ylmethyl)-2,3-dioxoindole-5-carboxylic acid has a molecular weight of 331.33 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-2-ylmethyl)-2,3-dioxoindole-5-carboxylic acid is sourced from PubChem (CID 11631316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).