4,7-dimethyl-1-(oxiran-2-ylmethyl)indole-2,3-dione

C13H13NO3 — CID 61356944

IUPAC4,7-dimethyl-1-(oxiran-2-ylmethyl)indole-2,3-dione
SMILESCc1ccc(C)c2c1C(=O)C(=O)N2CC1CO1
InChIInChI=1S/C13H13NO3/c1-7-3-4-8(2)11-10(7)12(15)13(16)14(11)5-9-6-17-9/h3-4,9H,5-6H2,1-2H3
InChIKeySEWJKJRLVUCUNP-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.23
Rot. Bonds2

About 4,7-dimethyl-1-(oxiran-2-ylmethyl)indole-2,3-dione

4,7-dimethyl-1-(oxiran-2-ylmethyl)indole-2,3-dione (PubChem CID 61356944) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4,7-dimethyl-1-(oxiran-2-ylmethyl)indole-2,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-1-(oxiran-2-ylmethyl)indole-2,3-dione
PubChem CID61356944
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4,7-dimethyl-1-(oxiran-2-ylmethyl)indole-2,3-dione
SMILESCc1ccc(C)c2c1C(=O)C(=O)N2CC1CO1
InChIInChI=1S/C13H13NO3/c1-7-3-4-8(2)11-10(7)12(15)13(16)14(11)5-9-6-17-9/h3-4,9H,5-6H2,1-2H3
InChIKeySEWJKJRLVUCUNP-UHFFFAOYSA-N
XLogP1.23
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1-(oxiran-2-ylmethyl)indole-2,3-dione?
The IUPAC name of 4,7-dimethyl-1-(oxiran-2-ylmethyl)indole-2,3-dione (CID 61356944) is 4,7-dimethyl-1-(oxiran-2-ylmethyl)indole-2,3-dione.
What is the SMILES notation for 4,7-dimethyl-1-(oxiran-2-ylmethyl)indole-2,3-dione?
The canonical SMILES for 4,7-dimethyl-1-(oxiran-2-ylmethyl)indole-2,3-dione is Cc1ccc(C)c2c1C(=O)C(=O)N2CC1CO1.
What is the InChIKey of 4,7-dimethyl-1-(oxiran-2-ylmethyl)indole-2,3-dione?
The InChIKey is SEWJKJRLVUCUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-7-3-4-8(2)11-10(7)12(15)13(16)14(11)5-9-6-17-9/h3-4,9H,5-6H2,1-2H3.
What are the key properties of 4,7-dimethyl-1-(oxiran-2-ylmethyl)indole-2,3-dione?
4,7-dimethyl-1-(oxiran-2-ylmethyl)indole-2,3-dione has a molecular weight of 231.25 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1-(oxiran-2-ylmethyl)indole-2,3-dione is sourced from PubChem (CID 61356944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).