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

C24H14ClFN4 — CID 155810036

IUPAC3-(6-chloro-1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole
SMILESFc1ccc(-c2nc(-c3nc4ccc(Cl)cc4[nH]3)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C24H14ClFN4/c25-14-7-10-19-20(11-14)30-24(29-19)21-12-17-16-3-1-2-4-18(16)27-23(17)22(28-21)13-5-8-15(26)9-6-13/h1-12,27H,(H,29,30)
InChIKeyQCTDBBGROYUUOS-UHFFFAOYSA-N
MW412.86 g/mol
LogP6.72
Rot. Bonds2

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

3-(6-chloro-1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole (PubChem CID 155810036) has the molecular formula C24H14ClFN4 and a molecular weight of 412.86 g/mol. Its IUPAC name is 3-(6-chloro-1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name3-(6-chloro-1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole
PubChem CID155810036
Molecular FormulaC24H14ClFN4
Molecular Weight412.86 g/mol
Exact Mass412.09
IUPAC Name3-(6-chloro-1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole
SMILESFc1ccc(-c2nc(-c3nc4ccc(Cl)cc4[nH]3)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C24H14ClFN4/c25-14-7-10-19-20(11-14)30-24(29-19)21-12-17-16-3-1-2-4-18(16)27-23(17)22(28-21)13-5-8-15(26)9-6-13/h1-12,27H,(H,29,30)
InChIKeyQCTDBBGROYUUOS-UHFFFAOYSA-N
XLogP6.72
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.86
LogP ≤ 56.72
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-(4-fluorophenyl)-9H-pyrido[3,4-b]indole?
The IUPAC name of 3-(6-chloro-1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole (CID 155810036) is 3-(6-chloro-1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 3-(6-chloro-1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole?
The canonical SMILES for 3-(6-chloro-1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole is Fc1ccc(-c2nc(-c3nc4ccc(Cl)cc4[nH]3)cc3c2[nH]c2ccccc23)cc1.
What is the InChIKey of 3-(6-chloro-1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole?
The InChIKey is QCTDBBGROYUUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClFN4/c25-14-7-10-19-20(11-14)30-24(29-19)21-12-17-16-3-1-2-4-18(16)27-23(17)22(28-21)13-5-8-15(26)9-6-13/h1-12,27H,(H,29,30).
What are the key properties of 3-(6-chloro-1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole?
3-(6-chloro-1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole has a molecular weight of 412.86 g/mol, XLogP of 6.72, 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-(4-fluorophenyl)-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 155810036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).