3-(5,7-dimethyl-2,3-dioxoindol-1-yl)propanal

C13H13NO3 — CID 63040019

IUPAC3-(5,7-dimethyl-2,3-dioxoindol-1-yl)propanal
SMILESCc1cc(C)c2c(c1)C(=O)C(=O)N2CCC=O
InChIInChI=1S/C13H13NO3/c1-8-6-9(2)11-10(7-8)12(16)13(17)14(11)4-3-5-15/h5-7H,3-4H2,1-2H3
InChIKeyIRZRANVDYUZWDL-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.42
Rot. Bonds3

About 3-(5,7-dimethyl-2,3-dioxoindol-1-yl)propanal

3-(5,7-dimethyl-2,3-dioxoindol-1-yl)propanal (PubChem CID 63040019) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(5,7-dimethyl-2,3-dioxoindol-1-yl)propanal.

Molecular Properties

Compound Name3-(5,7-dimethyl-2,3-dioxoindol-1-yl)propanal
PubChem CID63040019
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-(5,7-dimethyl-2,3-dioxoindol-1-yl)propanal
SMILESCc1cc(C)c2c(c1)C(=O)C(=O)N2CCC=O
InChIInChI=1S/C13H13NO3/c1-8-6-9(2)11-10(7-8)12(16)13(17)14(11)4-3-5-15/h5-7H,3-4H2,1-2H3
InChIKeyIRZRANVDYUZWDL-UHFFFAOYSA-N
XLogP1.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-2,3-dioxoindol-1-yl)propanal?
The IUPAC name of 3-(5,7-dimethyl-2,3-dioxoindol-1-yl)propanal (CID 63040019) is 3-(5,7-dimethyl-2,3-dioxoindol-1-yl)propanal.
What is the SMILES notation for 3-(5,7-dimethyl-2,3-dioxoindol-1-yl)propanal?
The canonical SMILES for 3-(5,7-dimethyl-2,3-dioxoindol-1-yl)propanal is Cc1cc(C)c2c(c1)C(=O)C(=O)N2CCC=O.
What is the InChIKey of 3-(5,7-dimethyl-2,3-dioxoindol-1-yl)propanal?
The InChIKey is IRZRANVDYUZWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-6-9(2)11-10(7-8)12(16)13(17)14(11)4-3-5-15/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(5,7-dimethyl-2,3-dioxoindol-1-yl)propanal?
3-(5,7-dimethyl-2,3-dioxoindol-1-yl)propanal has a molecular weight of 231.25 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-2,3-dioxoindol-1-yl)propanal is sourced from PubChem (CID 63040019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).