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

C13H10ClN3O2 — CID 66142340

IUPAC4-chloro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione
SMILESCn1cncc1CN1C(=O)C(=O)c2c(Cl)cccc21
InChIInChI=1S/C13H10ClN3O2/c1-16-7-15-5-8(16)6-17-10-4-2-3-9(14)11(10)12(18)13(17)19/h2-5,7H,6H2,1H3
InChIKeyDKSGEIXSWHTKLU-UHFFFAOYSA-N
MW275.70 g/mol
LogP1.80
Rot. Bonds2

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

4-chloro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione (PubChem CID 66142340) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.70 g/mol. Its IUPAC name is 4-chloro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name4-chloro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione
PubChem CID66142340
Molecular FormulaC13H10ClN3O2
Molecular Weight275.70 g/mol
Exact Mass275.05
IUPAC Name4-chloro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione
SMILESCn1cncc1CN1C(=O)C(=O)c2c(Cl)cccc21
InChIInChI=1S/C13H10ClN3O2/c1-16-7-15-5-8(16)6-17-10-4-2-3-9(14)11(10)12(18)13(17)19/h2-5,7H,6H2,1H3
InChIKeyDKSGEIXSWHTKLU-UHFFFAOYSA-N
XLogP1.80
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 51.80
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 4-chloro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione?
The IUPAC name of 4-chloro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione (CID 66142340) is 4-chloro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione.
What is the SMILES notation for 4-chloro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione?
The canonical SMILES for 4-chloro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione is Cn1cncc1CN1C(=O)C(=O)c2c(Cl)cccc21.
What is the InChIKey of 4-chloro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione?
The InChIKey is DKSGEIXSWHTKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c1-16-7-15-5-8(16)6-17-10-4-2-3-9(14)11(10)12(18)13(17)19/h2-5,7H,6H2,1H3.
What are the key properties of 4-chloro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione?
4-chloro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione has a molecular weight of 275.70 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(3-methylimidazol-4-yl)methyl]indole-2,3-dione is sourced from PubChem (CID 66142340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).