methyl 1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C20H16N2O2 — CID 5390121

IUPACmethyl 1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C20H16N2O2/c1-12-7-9-13(10-8-12)18-19-15(11-17(22-18)20(23)24-2)14-5-3-4-6-16(14)21-19/h3-11,21H,1-2H3
InChIKeyUCGSJXFLRUQOTH-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.48
Rot. Bonds2

About methyl 1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 5390121) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID5390121
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Namemethyl 1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C20H16N2O2/c1-12-7-9-13(10-8-12)18-19-15(11-17(22-18)20(23)24-2)14-5-3-4-6-16(14)21-19/h3-11,21H,1-2H3
InChIKeyUCGSJXFLRUQOTH-UHFFFAOYSA-N
XLogP4.48
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 5390121) is methyl 1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(C)cc2)n1.
What is the InChIKey of methyl 1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is UCGSJXFLRUQOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-12-7-9-13(10-8-12)18-19-15(11-17(22-18)20(23)24-2)14-5-3-4-6-16(14)21-19/h3-11,21H,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 5390121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).