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

C28H26ClF5N2O — CID 45262719

IUPAC1-(4-fluorophenyl)-4-[8-fluoro-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride
SMILESCl.OC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(C(F)(F)F)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C28H25F5N2O.ClH/c29-20-7-3-18(4-8-20)27(36)2-1-14-34-15-13-26-24(17-34)23-16-21(30)9-12-25(23)35(26)22-10-5-19(6-11-22)28(31,32)33;/h3-12,16,27,36H,1-2,13-15,17H2;1H
InChIKeyARMNVCRWWWQOMB-UHFFFAOYSA-N
MW536.97 g/mol
LogP7.22
Rot. Bonds6

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

1-(4-fluorophenyl)-4-[8-fluoro-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride (PubChem CID 45262719) has the molecular formula C28H26ClF5N2O and a molecular weight of 536.97 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[8-fluoro-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[8-fluoro-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride
PubChem CID45262719
Molecular FormulaC28H26ClF5N2O
Molecular Weight536.97 g/mol
Exact Mass536.17
IUPAC Name1-(4-fluorophenyl)-4-[8-fluoro-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride
SMILESCl.OC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(C(F)(F)F)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C28H25F5N2O.ClH/c29-20-7-3-18(4-8-20)27(36)2-1-14-34-15-13-26-24(17-34)23-16-21(30)9-12-25(23)35(26)22-10-5-19(6-11-22)28(31,32)33;/h3-12,16,27,36H,1-2,13-15,17H2;1H
InChIKeyARMNVCRWWWQOMB-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

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[8-fluoro-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride?
The IUPAC name of 1-(4-fluorophenyl)-4-[8-fluoro-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride (CID 45262719) is 1-(4-fluorophenyl)-4-[8-fluoro-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[8-fluoro-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride?
The canonical SMILES for 1-(4-fluorophenyl)-4-[8-fluoro-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride is Cl.OC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(C(F)(F)F)cc2)C1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[8-fluoro-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride?
The InChIKey is ARMNVCRWWWQOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N2O.ClH/c29-20-7-3-18(4-8-20)27(36)2-1-14-34-15-13-26-24(17-34)23-16-21(30)9-12-25(23)35(26)22-10-5-19(6-11-22)28(31,32)33;/h3-12,16,27,36H,1-2,13-15,17H2;1H.
What are the key properties of 1-(4-fluorophenyl)-4-[8-fluoro-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride?
1-(4-fluorophenyl)-4-[8-fluoro-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]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 1-(4-fluorophenyl)-4-[8-fluoro-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride is sourced from PubChem (CID 45262719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).