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

C28H18FN3O2 — CID 102528427

IUPACmethyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2cc(-c3ccc(F)cc3)c3ccccc3n2)n1
InChIInChI=1S/C28H18FN3O2/c1-34-28(33)25-15-21-19-7-3-5-9-23(19)31-26(21)27(32-25)24-14-20(16-10-12-17(29)13-11-16)18-6-2-4-8-22(18)30-24/h2-15,31H,1H3
InChIKeyWOCSGGAAKSFHTJ-UHFFFAOYSA-N
MW447.47 g/mol
LogP6.52
Rot. Bonds3

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

methyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 102528427) has the molecular formula C28H18FN3O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is methyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID102528427
Molecular FormulaC28H18FN3O2
Molecular Weight447.47 g/mol
Exact Mass447.14
IUPAC Namemethyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2cc(-c3ccc(F)cc3)c3ccccc3n2)n1
InChIInChI=1S/C28H18FN3O2/c1-34-28(33)25-15-21-19-7-3-5-9-23(19)31-26(21)27(32-25)24-14-20(16-10-12-17(29)13-11-16)18-6-2-4-8-22(18)30-24/h2-15,31H,1H3
InChIKeyWOCSGGAAKSFHTJ-UHFFFAOYSA-N
XLogP6.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.47
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 102528423
methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 169185947
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
1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole-3-carbohydrazide
CID 141453848
methyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 133064076
1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
CID 102040877
3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid
CID 102442322
methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 11231491
methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 50936859
methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 146382280
2,4-bis(4-fluorophenyl)quinoline
CID 19694816

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 102528427) is methyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(-c2cc(-c3ccc(F)cc3)c3ccccc3n2)n1.
What is the InChIKey of methyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is WOCSGGAAKSFHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18FN3O2/c1-34-28(33)25-15-21-19-7-3-5-9-23(19)31-26(21)27(32-25)24-14-20(16-10-12-17(29)13-11-16)18-6-2-4-8-22(18)30-24/h2-15,31H,1H3.
What are the key properties of methyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 447.47 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 102528427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).