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

C28H28ClF3N2O — CID 45262706

IUPAC5-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol;hydrochloride
SMILESCl.OC(CCCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C28H27F3N2O.ClH/c29-20-6-4-19(5-7-20)28(34)3-1-2-15-32-16-14-27-25(18-32)24-17-22(31)10-13-26(24)33(27)23-11-8-21(30)9-12-23;/h4-13,17,28,34H,1-3,14-16,18H2;1H
InChIKeyIDHPOFSERYGISA-UHFFFAOYSA-N
MW500.99 g/mol
LogP6.73
Rot. Bonds7

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

5-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol;hydrochloride (PubChem CID 45262706) has the molecular formula C28H28ClF3N2O and a molecular weight of 500.99 g/mol. Its IUPAC name is 5-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol;hydrochloride.

Molecular Properties

Compound Name5-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol;hydrochloride
PubChem CID45262706
Molecular FormulaC28H28ClF3N2O
Molecular Weight500.99 g/mol
Exact Mass500.18
IUPAC Name5-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol;hydrochloride
SMILESCl.OC(CCCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C28H27F3N2O.ClH/c29-20-6-4-19(5-7-20)28(34)3-1-2-15-32-16-14-27-25(18-32)24-17-22(31)10-13-26(24)33(27)23-11-8-21(30)9-12-23;/h4-13,17,28,34H,1-3,14-16,18H2;1H
InChIKeyIDHPOFSERYGISA-UHFFFAOYSA-N
XLogP6.73
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.99
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Acridinol, 1,2,3,4-tetrahydro-6-fluoro-9-((phenylmethyl)amino)-
CID 3025610
1-Acridinol, 1,2,3,4-tetrahydro-9-(((3-fluorophenyl)methyl)amino)-
CID 3025619
9-(((2-(Trifluoromethyl)phenyl)methyl)imino)-1,2,3,4,9,10-hexahydroacridin-1-ol
CID 3025624
1-Acridinol, 1,2,3,4-tetrahydro-6-fluoro-9-(((2-(trifluoromethyl)phenyl)methyl)amino)-
CID 3025625
Flutroline
CID 51174
1-Acridinol, 1,2,3,4-tetrahydro-9-(((4-fluorophenyl)methyl)amino)-
CID 3025620
(2Z)-but-2-enedioic acid; 9-{[(2-fluorophenyl)methyl]amino}-1,2,3,4-tetrahydroacridin-1-ol
CID 13756060
1-Acridinol, 1,2,3,4-tetrahydro-9-((4,4-bis(4-fluorophenyl)butyl)amino)-
CID 3025628
2-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperidin-1-yl)methyl)-1H-indole
CID 10994187
1-(1-methyl-1H-indol-3-yl)-2-(1-piperidinyl)ethanol
CID 315014
[1-(methoxymethyl)-1H-indol-2-yl](phenyl)methanol
CID 11842269
[9-Benzyl-3-(hydroxymethyl)-1-methyl-4,10-dihydroindolizino[6,7-b]indol-2-yl]methanol
CID 71574551

Frequently Asked Questions

What is the IUPAC name of 5-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol;hydrochloride?
The IUPAC name of 5-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol;hydrochloride (CID 45262706) is 5-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol;hydrochloride.
What is the SMILES notation for 5-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol;hydrochloride?
The canonical SMILES for 5-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol;hydrochloride is Cl.OC(CCCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(F)cc1.
What is the InChIKey of 5-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol;hydrochloride?
The InChIKey is IDHPOFSERYGISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O.ClH/c29-20-6-4-19(5-7-20)28(34)3-1-2-15-32-16-14-27-25(18-32)24-17-22(31)10-13-26(24)33(27)23-11-8-21(30)9-12-23;/h4-13,17,28,34H,1-3,14-16,18H2;1H.
What are the key properties of 5-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol;hydrochloride?
5-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol;hydrochloride has a molecular weight of 500.99 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol;hydrochloride is sourced from PubChem (CID 45262706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).