1-[(5-chloro-1-methylimidazol-2-yl)methyl]-6-methoxyindole-2,3-dione

C14H12ClN3O3 — CID 61355412

IUPAC1-[(5-chloro-1-methylimidazol-2-yl)methyl]-6-methoxyindole-2,3-dione
SMILESCOc1ccc2c(c1)N(Cc1ncc(Cl)n1C)C(=O)C2=O
InChIInChI=1S/C14H12ClN3O3/c1-17-11(15)6-16-12(17)7-18-10-5-8(21-2)3-4-9(10)13(19)14(18)20/h3-6H,7H2,1-2H3
InChIKeyLUWWTUHPCHGLJL-UHFFFAOYSA-N
MW305.72 g/mol
LogP1.81
Rot. Bonds3

About 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-6-methoxyindole-2,3-dione

1-[(5-chloro-1-methylimidazol-2-yl)methyl]-6-methoxyindole-2,3-dione (PubChem CID 61355412) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-6-methoxyindole-2,3-dione.

Molecular Properties

Compound Name1-[(5-chloro-1-methylimidazol-2-yl)methyl]-6-methoxyindole-2,3-dione
PubChem CID61355412
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name1-[(5-chloro-1-methylimidazol-2-yl)methyl]-6-methoxyindole-2,3-dione
SMILESCOc1ccc2c(c1)N(Cc1ncc(Cl)n1C)C(=O)C2=O
InChIInChI=1S/C14H12ClN3O3/c1-17-11(15)6-16-12(17)7-18-10-5-8(21-2)3-4-9(10)13(19)14(18)20/h3-6H,7H2,1-2H3
InChIKeyLUWWTUHPCHGLJL-UHFFFAOYSA-N
XLogP1.81
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 23003010
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CID 23003024
CID 23003024
CID 70078077
CID 70078077
CID 71155104
CID 71155104
CID 78015877
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CID 86602468
CID 86602468
CID 145361629
CID 145361629
CID 168154208
CID 168154208

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-6-methoxyindole-2,3-dione?
The IUPAC name of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-6-methoxyindole-2,3-dione (CID 61355412) is 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-6-methoxyindole-2,3-dione.
What is the SMILES notation for 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-6-methoxyindole-2,3-dione?
The canonical SMILES for 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-6-methoxyindole-2,3-dione is COc1ccc2c(c1)N(Cc1ncc(Cl)n1C)C(=O)C2=O.
What is the InChIKey of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-6-methoxyindole-2,3-dione?
The InChIKey is LUWWTUHPCHGLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c1-17-11(15)6-16-12(17)7-18-10-5-8(21-2)3-4-9(10)13(19)14(18)20/h3-6H,7H2,1-2H3.
What are the key properties of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-6-methoxyindole-2,3-dione?
1-[(5-chloro-1-methylimidazol-2-yl)methyl]-6-methoxyindole-2,3-dione has a molecular weight of 305.72 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-6-methoxyindole-2,3-dione is sourced from PubChem (CID 61355412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).