methyl 3-methyl-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxylate

C20H16N2O2 — CID 13351963

IUPACmethyl 3-methyl-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxylate
SMILESCOC(=O)c1nc(C)c(-c2ccccc2)c2[nH]c3ccccc3c12
InChIInChI=1S/C20H16N2O2/c1-12-16(13-8-4-3-5-9-13)18-17(19(21-12)20(23)24-2)14-10-6-7-11-15(14)22-18/h3-11,22H,1-2H3
InChIKeyXUTVMVJYTHBONS-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.48
Rot. Bonds2

About methyl 3-methyl-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxylate

methyl 3-methyl-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxylate (PubChem CID 13351963) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 3-methyl-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxylate
PubChem CID13351963
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Namemethyl 3-methyl-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxylate
SMILESCOC(=O)c1nc(C)c(-c2ccccc2)c2[nH]c3ccccc3c12
InChIInChI=1S/C20H16N2O2/c1-12-16(13-8-4-3-5-9-13)18-17(19(21-12)20(23)24-2)14-10-6-7-11-15(14)22-18/h3-11,22H,1-2H3
InChIKeyXUTVMVJYTHBONS-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 3-methyl-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxylate?
The IUPAC name of methyl 3-methyl-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxylate (CID 13351963) is methyl 3-methyl-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxylate.
What is the SMILES notation for methyl 3-methyl-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxylate?
The canonical SMILES for methyl 3-methyl-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxylate is COC(=O)c1nc(C)c(-c2ccccc2)c2[nH]c3ccccc3c12.
What is the InChIKey of methyl 3-methyl-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxylate?
The InChIKey is XUTVMVJYTHBONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-12-16(13-8-4-3-5-9-13)18-17(19(21-12)20(23)24-2)14-10-6-7-11-15(14)22-18/h3-11,22H,1-2H3.
What are the key properties of methyl 3-methyl-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxylate?
methyl 3-methyl-4-phenyl-5H-pyrido[4,3-b]indole-1-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 3-methyl-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxylate is sourced from PubChem (CID 13351963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).