methyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

C20H20N2O2 — CID 23204520

IUPACmethyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C2C=CCC(C)C2)n1
InChIInChI=1S/C20H20N2O2/c1-12-6-5-7-13(10-12)18-19-15(11-17(22-18)20(23)24-2)14-8-3-4-9-16(14)21-19/h3-5,7-9,11-13,21H,6,10H2,1-2H3
InChIKeyOWJMUPGDMVNBRU-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.57
Rot. Bonds2

About methyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 23204520) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID23204520
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Namemethyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C2C=CCC(C)C2)n1
InChIInChI=1S/C20H20N2O2/c1-12-6-5-7-13(10-12)18-19-15(11-17(22-18)20(23)24-2)14-8-3-4-9-16(14)21-19/h3-5,7-9,11-13,21H,6,10H2,1-2H3
InChIKeyOWJMUPGDMVNBRU-UHFFFAOYSA-N
XLogP4.57
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 23204520) is methyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(C2C=CCC(C)C2)n1.
What is the InChIKey of methyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is OWJMUPGDMVNBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-12-6-5-7-13(10-12)18-19-15(11-17(22-18)20(23)24-2)14-8-3-4-9-16(14)21-19/h3-5,7-9,11-13,21H,6,10H2,1-2H3.
What are the key properties of methyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 23204520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).