4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride

C27H28ClF3N2O — CID 18788980

IUPAC4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride
SMILESCl.OC(CCCN1CCC2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H27F3N2O.ClH/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22;/h3-12,16,24,26-27,33H,1-2,13-15,17H2;1H
InChIKeyXWUJADFHIUACCE-UHFFFAOYSA-N
MW488.98 g/mol
LogP6.35
Rot. Bonds6

About 4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride

4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride (PubChem CID 18788980) has the molecular formula C27H28ClF3N2O and a molecular weight of 488.98 g/mol. Its IUPAC name is 4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride
PubChem CID18788980
Molecular FormulaC27H28ClF3N2O
Molecular Weight488.98 g/mol
Exact Mass488.18
IUPAC Name4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride
SMILESCl.OC(CCCN1CCC2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H27F3N2O.ClH/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22;/h3-12,16,24,26-27,33H,1-2,13-15,17H2;1H
InChIKeyXWUJADFHIUACCE-UHFFFAOYSA-N
XLogP6.35
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.98
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)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)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride?
The IUPAC name of 4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride (CID 18788980) is 4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride.
What is the SMILES notation for 4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride?
The canonical SMILES for 4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride is Cl.OC(CCCN1CCC2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride?
The InChIKey is XWUJADFHIUACCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O.ClH/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22;/h3-12,16,24,26-27,33H,1-2,13-15,17H2;1H.
What are the key properties of 4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride?
4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride has a molecular weight of 488.98 g/mol, XLogP of 6.35, 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)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride is sourced from PubChem (CID 18788980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).