methyl 2-(3H-indene-1-carbonyl)-3-methylimidazole-4-carboxylate

C16H14N2O3 — CID 159502878

IUPACmethyl 2-(3H-indene-1-carbonyl)-3-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C(=O)C2=CCc3ccccc32)n1C
InChIInChI=1S/C16H14N2O3/c1-18-13(16(20)21-2)9-17-15(18)14(19)12-8-7-10-5-3-4-6-11(10)12/h3-6,8-9H,7H2,1-2H3
InChIKeyBVTDBJXRUQLIRZ-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.03
Rot. Bonds3

About methyl 2-(3H-indene-1-carbonyl)-3-methylimidazole-4-carboxylate

methyl 2-(3H-indene-1-carbonyl)-3-methylimidazole-4-carboxylate (PubChem CID 159502878) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 2-(3H-indene-1-carbonyl)-3-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3H-indene-1-carbonyl)-3-methylimidazole-4-carboxylate
PubChem CID159502878
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Namemethyl 2-(3H-indene-1-carbonyl)-3-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C(=O)C2=CCc3ccccc32)n1C
InChIInChI=1S/C16H14N2O3/c1-18-13(16(20)21-2)9-17-15(18)14(19)12-8-7-10-5-3-4-6-11(10)12/h3-6,8-9H,7H2,1-2H3
InChIKeyBVTDBJXRUQLIRZ-UHFFFAOYSA-N
XLogP2.03
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3H-indene-1-carbonyl)-3-methylimidazole-4-carboxylate?
The IUPAC name of methyl 2-(3H-indene-1-carbonyl)-3-methylimidazole-4-carboxylate (CID 159502878) is methyl 2-(3H-indene-1-carbonyl)-3-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3H-indene-1-carbonyl)-3-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 2-(3H-indene-1-carbonyl)-3-methylimidazole-4-carboxylate is COC(=O)c1cnc(C(=O)C2=CCc3ccccc32)n1C.
What is the InChIKey of methyl 2-(3H-indene-1-carbonyl)-3-methylimidazole-4-carboxylate?
The InChIKey is BVTDBJXRUQLIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-18-13(16(20)21-2)9-17-15(18)14(19)12-8-7-10-5-3-4-6-11(10)12/h3-6,8-9H,7H2,1-2H3.
What are the key properties of methyl 2-(3H-indene-1-carbonyl)-3-methylimidazole-4-carboxylate?
methyl 2-(3H-indene-1-carbonyl)-3-methylimidazole-4-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3H-indene-1-carbonyl)-3-methylimidazole-4-carboxylate is sourced from PubChem (CID 159502878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).