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

C28H26ClF5N2O — CID 45262668

IUPAC4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
SMILESCl.OC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H25F5N2O.ClH/c29-20-6-9-22(10-7-20)35-25-11-8-21(30)16-23(25)24-17-34(14-12-26(24)35)13-2-5-27(36)18-3-1-4-19(15-18)28(31,32)33;/h1,3-4,6-11,15-16,27,36H,2,5,12-14,17H2;1H
InChIKeySAVGJLBHNGKXQO-UHFFFAOYSA-N
MW536.97 g/mol
LogP7.22
Rot. Bonds6

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

4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride (PubChem CID 45262668) has the molecular formula C28H26ClF5N2O and a molecular weight of 536.97 g/mol. Its IUPAC name is 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
PubChem CID45262668
Molecular FormulaC28H26ClF5N2O
Molecular Weight536.97 g/mol
Exact Mass536.17
IUPAC Name4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
SMILESCl.OC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H25F5N2O.ClH/c29-20-6-9-22(10-7-20)35-25-11-8-21(30)16-23(25)24-17-34(14-12-26(24)35)13-2-5-27(36)18-3-1-4-19(15-18)28(31,32)33;/h1,3-4,6-11,15-16,27,36H,2,5,12-14,17H2;1H
InChIKeySAVGJLBHNGKXQO-UHFFFAOYSA-N
XLogP7.22
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.97
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
The IUPAC name of 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride (CID 45262668) is 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride.
What is the SMILES notation for 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
The canonical SMILES for 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride is Cl.OC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
The InChIKey is SAVGJLBHNGKXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N2O.ClH/c29-20-6-9-22(10-7-20)35-25-11-8-21(30)16-23(25)24-17-34(14-12-26(24)35)13-2-5-27(36)18-3-1-4-19(15-18)28(31,32)33;/h1,3-4,6-11,15-16,27,36H,2,5,12-14,17H2;1H.
What are the key properties of 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride has a molecular weight of 536.97 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride is sourced from PubChem (CID 45262668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).