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

C25H16F2N4 — CID 155814543

IUPAC1-(3,4-difluorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole
SMILESCc1ccc2nc(-c3cc4c([nH]c5ccccc54)c(-c4ccc(F)c(F)c4)n3)[nH]c2c1
InChIInChI=1S/C25H16F2N4/c1-13-6-9-20-21(10-13)31-25(30-20)22-12-16-15-4-2-3-5-19(15)28-24(16)23(29-22)14-7-8-17(26)18(27)11-14/h2-12,28H,1H3,(H,30,31)
InChIKeyXBFNMXOGADCFEK-UHFFFAOYSA-N
MW410.43 g/mol
LogP6.51
Rot. Bonds2

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

1-(3,4-difluorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole (PubChem CID 155814543) has the molecular formula C25H16F2N4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole
PubChem CID155814543
Molecular FormulaC25H16F2N4
Molecular Weight410.43 g/mol
Exact Mass410.13
IUPAC Name1-(3,4-difluorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole
SMILESCc1ccc2nc(-c3cc4c([nH]c5ccccc54)c(-c4ccc(F)c(F)c4)n3)[nH]c2c1
InChIInChI=1S/C25H16F2N4/c1-13-6-9-20-21(10-13)31-25(30-20)22-12-16-15-4-2-3-5-19(15)28-24(16)23(29-22)14-7-8-17(26)18(27)11-14/h2-12,28H,1H3,(H,30,31)
InChIKeyXBFNMXOGADCFEK-UHFFFAOYSA-N
XLogP6.51
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

3-(6-methoxy-1H-benzimidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole
CID 155806851
6-methyl-2-(2-methyl-1H-indol-3-yl)-1H-benzimidazole
CID 54590193
6-methyl-2-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
CID 20689909
2-(1H-indazol-3-yl)-6-(4-methylphenyl)-1H-benzimidazole
CID 135804563
6-methyl-2-[6-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole
CID 3532439
2-(5-fluoro-2-pyridinyl)-6-methyl-1H-benzimidazole
CID 104639104
2-[4-[5-bromo-2-(2-chloro-6-fluorophenyl)-1H-imidazol-4-yl]phenyl]-6-methyl-1H-benzimidazole
CID 24957821
[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine
CID 122185830
methane;4-(6-methyl-1H-benzimidazol-2-yl)aniline
CID 159476815
2-(5-bromonaphthalen-1-yl)-6-methyl-1H-benzimidazole
CID 91673788
N-[(3,4-difluorophenyl)methyl]-6-methyl-1H-benzimidazol-2-amine
CID 82564325
2-(2-fluoro-5-methylphenyl)-3H-benzimidazole-5-carboxylic acid
CID 46990564

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole (CID 155814543) is 1-(3,4-difluorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole is Cc1ccc2nc(-c3cc4c([nH]c5ccccc54)c(-c4ccc(F)c(F)c4)n3)[nH]c2c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole?
The InChIKey is XBFNMXOGADCFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N4/c1-13-6-9-20-21(10-13)31-25(30-20)22-12-16-15-4-2-3-5-19(15)28-24(16)23(29-22)14-7-8-17(26)18(27)11-14/h2-12,28H,1H3,(H,30,31).
What are the key properties of 1-(3,4-difluorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole?
1-(3,4-difluorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole has a molecular weight of 410.43 g/mol, XLogP of 6.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 155814543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).