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

C28H29ClF2N2O — CID 45262667

IUPAC4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methylphenyl)butan-1-ol;hydrochloride
SMILESCc1ccc(C(O)CCCN2CCc3c(c4cc(F)ccc4n3-c3ccc(F)cc3)C2)cc1.Cl
InChIInChI=1S/C28H28F2N2O.ClH/c1-19-4-6-20(7-5-19)28(33)3-2-15-31-16-14-27-25(18-31)24-17-22(30)10-13-26(24)32(27)23-11-8-21(29)9-12-23;/h4-13,17,28,33H,2-3,14-16,18H2,1H3;1H
InChIKeyHAGLFHRUWHQOHQ-UHFFFAOYSA-N
MW483.00 g/mol
LogP6.51
Rot. Bonds6

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

4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methylphenyl)butan-1-ol;hydrochloride (PubChem CID 45262667) has the molecular formula C28H29ClF2N2O and a molecular weight of 483.00 g/mol. Its IUPAC name is 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methylphenyl)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-(4-methylphenyl)butan-1-ol;hydrochloride
PubChem CID45262667
Molecular FormulaC28H29ClF2N2O
Molecular Weight483.00 g/mol
Exact Mass482.19
IUPAC Name4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methylphenyl)butan-1-ol;hydrochloride
SMILESCc1ccc(C(O)CCCN2CCc3c(c4cc(F)ccc4n3-c3ccc(F)cc3)C2)cc1.Cl
InChIInChI=1S/C28H28F2N2O.ClH/c1-19-4-6-20(7-5-19)28(33)3-2-15-31-16-14-27-25(18-31)24-17-22(30)10-13-26(24)32(27)23-11-8-21(29)9-12-23;/h4-13,17,28,33H,2-3,14-16,18H2,1H3;1H
InChIKeyHAGLFHRUWHQOHQ-UHFFFAOYSA-N
XLogP6.51
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.00
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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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-(4-methylphenyl)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-(4-methylphenyl)butan-1-ol;hydrochloride (CID 45262667) is 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methylphenyl)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-(4-methylphenyl)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-(4-methylphenyl)butan-1-ol;hydrochloride is Cc1ccc(C(O)CCCN2CCc3c(c4cc(F)ccc4n3-c3ccc(F)cc3)C2)cc1.Cl.
What is the InChIKey of 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methylphenyl)butan-1-ol;hydrochloride?
The InChIKey is HAGLFHRUWHQOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O.ClH/c1-19-4-6-20(7-5-19)28(33)3-2-15-31-16-14-27-25(18-31)24-17-22(30)10-13-26(24)32(27)23-11-8-21(29)9-12-23;/h4-13,17,28,33H,2-3,14-16,18H2,1H3;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-(4-methylphenyl)butan-1-ol;hydrochloride?
4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methylphenyl)butan-1-ol;hydrochloride has a molecular weight of 483.00 g/mol, XLogP of 6.51, 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-(4-methylphenyl)butan-1-ol;hydrochloride is sourced from PubChem (CID 45262667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).