1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-one;hydrochloride

C27H24Cl2F2N2O — CID 45262703

About 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-one;hydrochloride

1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-one;hydrochloride (PubChem CID 45262703) has the molecular formula C27H24Cl2F2N2O and a molecular weight of 501.40 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-one;hydrochloride
• PubChem CID: 45262703
• Molecular Formula: C27H24Cl2F2N2O
• Molecular Weight: 501.40 g/mol
• Exact Mass: 500.12
• IUPAC Name: 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-one;hydrochloride
• SMILES: Cl.O=C(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H23ClF2N2O.ClH/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22;/h3-12,16H,1-2,13-15,17H2;1H
• InChIKey: FUNVKRUKIQCFPC-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 25.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.40
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-one;hydrochloride?

The IUPAC name of 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-one;hydrochloride (CID 45262703) is 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-one;hydrochloride.

What is the SMILES notation for 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-one;hydrochloride?

The canonical SMILES for 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-one;hydrochloride is Cl.O=C(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(Cl)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-one;hydrochloride?

The InChIKey is FUNVKRUKIQCFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N2O.ClH/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22;/h3-12,16H,1-2,13-15,17H2;1H.

What are the key properties of 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-one;hydrochloride?

1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-one;hydrochloride has a molecular weight of 501.40 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 45262703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).