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

C24H13ClF2N4 — CID 155811213

IUPAC3-(6-chloro-1H-benzimidazol-2-yl)-1-(3,4-difluorophenyl)-9H-pyrido[3,4-b]indole
SMILESFc1ccc(-c2nc(-c3nc4ccc(Cl)cc4[nH]3)cc3c2[nH]c2ccccc23)cc1F
InChIInChI=1S/C24H13ClF2N4/c25-13-6-8-19-20(10-13)31-24(30-19)21-11-15-14-3-1-2-4-18(14)28-23(15)22(29-21)12-5-7-16(26)17(27)9-12/h1-11,28H,(H,30,31)
InChIKeyASIIUIWZVQMLGY-UHFFFAOYSA-N
MW430.85 g/mol
LogP6.86
Rot. Bonds2

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

3-(6-chloro-1H-benzimidazol-2-yl)-1-(3,4-difluorophenyl)-9H-pyrido[3,4-b]indole (PubChem CID 155811213) has the molecular formula C24H13ClF2N4 and a molecular weight of 430.85 g/mol. Its IUPAC name is 3-(6-chloro-1H-benzimidazol-2-yl)-1-(3,4-difluorophenyl)-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name3-(6-chloro-1H-benzimidazol-2-yl)-1-(3,4-difluorophenyl)-9H-pyrido[3,4-b]indole
PubChem CID155811213
Molecular FormulaC24H13ClF2N4
Molecular Weight430.85 g/mol
Exact Mass430.08
IUPAC Name3-(6-chloro-1H-benzimidazol-2-yl)-1-(3,4-difluorophenyl)-9H-pyrido[3,4-b]indole
SMILESFc1ccc(-c2nc(-c3nc4ccc(Cl)cc4[nH]3)cc3c2[nH]c2ccccc23)cc1F
InChIInChI=1S/C24H13ClF2N4/c25-13-6-8-19-20(10-13)31-24(30-19)21-11-15-14-3-1-2-4-18(14)28-23(15)22(29-21)12-5-7-16(26)17(27)9-12/h1-11,28H,(H,30,31)
InChIKeyASIIUIWZVQMLGY-UHFFFAOYSA-N
XLogP6.86
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.85
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1H-benzimidazol-2-yl)-1-(3,4-difluorophenyl)-9H-pyrido[3,4-b]indole?
The IUPAC name of 3-(6-chloro-1H-benzimidazol-2-yl)-1-(3,4-difluorophenyl)-9H-pyrido[3,4-b]indole (CID 155811213) is 3-(6-chloro-1H-benzimidazol-2-yl)-1-(3,4-difluorophenyl)-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 3-(6-chloro-1H-benzimidazol-2-yl)-1-(3,4-difluorophenyl)-9H-pyrido[3,4-b]indole?
The canonical SMILES for 3-(6-chloro-1H-benzimidazol-2-yl)-1-(3,4-difluorophenyl)-9H-pyrido[3,4-b]indole is Fc1ccc(-c2nc(-c3nc4ccc(Cl)cc4[nH]3)cc3c2[nH]c2ccccc23)cc1F.
What is the InChIKey of 3-(6-chloro-1H-benzimidazol-2-yl)-1-(3,4-difluorophenyl)-9H-pyrido[3,4-b]indole?
The InChIKey is ASIIUIWZVQMLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF2N4/c25-13-6-8-19-20(10-13)31-24(30-19)21-11-15-14-3-1-2-4-18(14)28-23(15)22(29-21)12-5-7-16(26)17(27)9-12/h1-11,28H,(H,30,31).
What are the key properties of 3-(6-chloro-1H-benzimidazol-2-yl)-1-(3,4-difluorophenyl)-9H-pyrido[3,4-b]indole?
3-(6-chloro-1H-benzimidazol-2-yl)-1-(3,4-difluorophenyl)-9H-pyrido[3,4-b]indole has a molecular weight of 430.85 g/mol, XLogP of 6.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1H-benzimidazol-2-yl)-1-(3,4-difluorophenyl)-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 155811213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).