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

C27H25ClF2N2O — CID 12629971

IUPAC4-[5-(4-chlorophenyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
SMILESOC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(Cl)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C27H25ClF2N2O/c28-19-5-10-22(11-6-19)32-25-12-9-21(30)16-23(25)24-17-31(15-13-26(24)32)14-1-2-27(33)18-3-7-20(29)8-4-18/h3-12,16,27,33H,1-2,13-15,17H2
InChIKeyDEDXWGRXDHALFZ-UHFFFAOYSA-N
MW466.96 g/mol
LogP6.43
Rot. Bonds6

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

4-[5-(4-chlorophenyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol (PubChem CID 12629971) has the molecular formula C27H25ClF2N2O and a molecular weight of 466.96 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
PubChem CID12629971
Molecular FormulaC27H25ClF2N2O
Molecular Weight466.96 g/mol
Exact Mass466.16
IUPAC Name4-[5-(4-chlorophenyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
SMILESOC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(Cl)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C27H25ClF2N2O/c28-19-5-10-22(11-6-19)32-25-12-9-21(30)16-23(25)24-17-31(15-13-26(24)32)14-1-2-27(33)18-3-7-20(29)8-4-18/h3-12,16,27,33H,1-2,13-15,17H2
InChIKeyDEDXWGRXDHALFZ-UHFFFAOYSA-N
XLogP6.43
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.96
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol?
The IUPAC name of 4-[5-(4-chlorophenyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol (CID 12629971) is 4-[5-(4-chlorophenyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for 4-[5-(4-chlorophenyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol is OC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(Cl)cc2)C1)c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol?
The InChIKey is DEDXWGRXDHALFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N2O/c28-19-5-10-22(11-6-19)32-25-12-9-21(30)16-23(25)24-17-31(15-13-26(24)32)14-1-2-27(33)18-3-7-20(29)8-4-18/h3-12,16,27,33H,1-2,13-15,17H2.
What are the key properties of 4-[5-(4-chlorophenyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol?
4-[5-(4-chlorophenyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol has a molecular weight of 466.96 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 12629971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).