methyl 6-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-1-methylindol-3-yl]cyclohexene-1-carboxylate

C21H23NO4 — CID 14642773

IUPACmethyl 6-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-1-methylindol-3-yl]cyclohexene-1-carboxylate
SMILESCOC(=O)/C=C/c1c(C2CCCC=C2C(=O)OC)c2ccccc2n1C
InChIInChI=1S/C21H23NO4/c1-22-17-11-7-6-10-16(17)20(18(22)12-13-19(23)25-2)14-8-4-5-9-15(14)21(24)26-3/h6-7,9-14H,4-5,8H2,1-3H3/b13-12+
InChIKeyOLYXCDBETWLANY-OUKQBFOZSA-N
MW353.42 g/mol
LogP3.73
Rot. Bonds4

About methyl 6-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-1-methylindol-3-yl]cyclohexene-1-carboxylate

methyl 6-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-1-methylindol-3-yl]cyclohexene-1-carboxylate (PubChem CID 14642773) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 6-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-1-methylindol-3-yl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-1-methylindol-3-yl]cyclohexene-1-carboxylate
PubChem CID14642773
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 6-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-1-methylindol-3-yl]cyclohexene-1-carboxylate
SMILESCOC(=O)/C=C/c1c(C2CCCC=C2C(=O)OC)c2ccccc2n1C
InChIInChI=1S/C21H23NO4/c1-22-17-11-7-6-10-16(17)20(18(22)12-13-19(23)25-2)14-8-4-5-9-15(14)21(24)26-3/h6-7,9-14H,4-5,8H2,1-3H3/b13-12+
InChIKeyOLYXCDBETWLANY-OUKQBFOZSA-N
XLogP3.73
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 6-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-1-methylindol-3-yl]cyclohexene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-1-methylindol-3-yl]cyclohexene-1-carboxylate?
The IUPAC name of methyl 6-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-1-methylindol-3-yl]cyclohexene-1-carboxylate (CID 14642773) is methyl 6-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-1-methylindol-3-yl]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 6-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-1-methylindol-3-yl]cyclohexene-1-carboxylate?
The canonical SMILES for methyl 6-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-1-methylindol-3-yl]cyclohexene-1-carboxylate is COC(=O)/C=C/c1c(C2CCCC=C2C(=O)OC)c2ccccc2n1C.
What is the InChIKey of methyl 6-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-1-methylindol-3-yl]cyclohexene-1-carboxylate?
The InChIKey is OLYXCDBETWLANY-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H23NO4/c1-22-17-11-7-6-10-16(17)20(18(22)12-13-19(23)25-2)14-8-4-5-9-15(14)21(24)26-3/h6-7,9-14H,4-5,8H2,1-3H3/b13-12+.
What are the key properties of methyl 6-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-1-methylindol-3-yl]cyclohexene-1-carboxylate?
methyl 6-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-1-methylindol-3-yl]cyclohexene-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-1-methylindol-3-yl]cyclohexene-1-carboxylate is sourced from PubChem (CID 14642773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).