methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

C29H21N3O2 — CID 102528423

IUPACmethyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2cc(-c3ccccc3)c3cc(C)ccc3n2)n1
InChIInChI=1S/C29H21N3O2/c1-17-12-13-24-21(14-17)20(18-8-4-3-5-9-18)15-25(30-24)28-27-22(16-26(32-28)29(33)34-2)19-10-6-7-11-23(19)31-27/h3-16,31H,1-2H3
InChIKeyWDWCTKQYMVSTJE-UHFFFAOYSA-N
MW443.51 g/mol
LogP6.69
Rot. Bonds3

About methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 102528423) has the molecular formula C29H21N3O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID102528423
Molecular FormulaC29H21N3O2
Molecular Weight443.51 g/mol
Exact Mass443.16
IUPAC Namemethyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2cc(-c3ccccc3)c3cc(C)ccc3n2)n1
InChIInChI=1S/C29H21N3O2/c1-17-12-13-24-21(14-17)20(18-8-4-3-5-9-18)15-25(30-24)28-27-22(16-26(32-28)29(33)34-2)19-10-6-7-11-23(19)31-27/h3-16,31H,1-2H3
InChIKeyWDWCTKQYMVSTJE-UHFFFAOYSA-N
XLogP6.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

methyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 102528427
methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 141454158
methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10590918
methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 11231491
1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
CID 102040877
methyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 133064076
methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 169185947
1-phenyl-N-propan-2-yl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 172843390
methyl 6-methyl-4-pyridin-2-ylquinoline-2-carboxylate
CID 141467624
3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid
CID 102442322
methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-(hydroxymethyl)-6-methoxyquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 45028275
1-(2-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 175123310

Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 102528423) is methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(-c2cc(-c3ccccc3)c3cc(C)ccc3n2)n1.
What is the InChIKey of methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is WDWCTKQYMVSTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O2/c1-17-12-13-24-21(14-17)20(18-8-4-3-5-9-18)15-25(30-24)28-27-22(16-26(32-28)29(33)34-2)19-10-6-7-11-23(19)31-27/h3-16,31H,1-2H3.
What are the key properties of methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 443.51 g/mol, XLogP of 6.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 102528423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).