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

C26H20FN3O2 — CID 169185947

IUPACmethyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(NCc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C26H20FN3O2/c1-32-26(31)23-14-21-20-4-2-3-5-22(20)29-25(21)24(30-23)17-8-12-19(13-9-17)28-15-16-6-10-18(27)11-7-16/h2-14,28-29H,15H2,1H3
InChIKeyDGFUQCMQWXVLCE-UHFFFAOYSA-N
MW425.46 g/mol
LogP5.92
Rot. Bonds5

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

methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 169185947) has the molecular formula C26H20FN3O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID169185947
Molecular FormulaC26H20FN3O2
Molecular Weight425.46 g/mol
Exact Mass425.15
IUPAC Namemethyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(NCc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C26H20FN3O2/c1-32-26(31)23-14-21-20-4-2-3-5-22(20)29-25(21)24(30-23)17-8-12-19(13-9-17)28-15-16-6-10-18(27)11-7-16/h2-14,28-29H,15H2,1H3
InChIKeyDGFUQCMQWXVLCE-UHFFFAOYSA-N
XLogP5.92
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-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
1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole-3-carbohydrazide
CID 141453848
methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10590918
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
ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 50923214
methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 50936859
methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 102528423
methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 146382280
1-phenyl-N-propan-2-yl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 172843390
3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid
CID 102442322

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 169185947) is methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(NCc3ccc(F)cc3)cc2)n1.
What is the InChIKey of methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is DGFUQCMQWXVLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O2/c1-32-26(31)23-14-21-20-4-2-3-5-22(20)29-25(21)24(30-23)17-8-12-19(13-9-17)28-15-16-6-10-18(27)11-7-16/h2-14,28-29H,15H2,1H3.
What are the key properties of methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 425.46 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 169185947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).