5-methyl-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione

C14H13N3O2 — CID 66140718

IUPAC5-methyl-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2Cc1cncn1C
InChIInChI=1S/C14H13N3O2/c1-9-3-4-12-11(5-9)13(18)14(19)17(12)7-10-6-15-8-16(10)2/h3-6,8H,7H2,1-2H3
InChIKeyFVOLNNLNCRNRTH-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.46
Rot. Bonds2

About 5-methyl-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione

5-methyl-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione (PubChem CID 66140718) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 5-methyl-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-methyl-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione
PubChem CID66140718
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name5-methyl-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2Cc1cncn1C
InChIInChI=1S/C14H13N3O2/c1-9-3-4-12-11(5-9)13(18)14(19)17(12)7-10-6-15-8-16(10)2/h3-6,8H,7H2,1-2H3
InChIKeyFVOLNNLNCRNRTH-UHFFFAOYSA-N
XLogP1.46
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-methyl-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione?
The IUPAC name of 5-methyl-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione (CID 66140718) is 5-methyl-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione.
What is the SMILES notation for 5-methyl-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione?
The canonical SMILES for 5-methyl-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione is Cc1ccc2c(c1)C(=O)C(=O)N2Cc1cncn1C.
What is the InChIKey of 5-methyl-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione?
The InChIKey is FVOLNNLNCRNRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-9-3-4-12-11(5-9)13(18)14(19)17(12)7-10-6-15-8-16(10)2/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-methyl-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione?
5-methyl-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione has a molecular weight of 255.28 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione is sourced from PubChem (CID 66140718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).