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

C27H26Cl2F2N2O — CID 45265385

IUPAC1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride
SMILESCl.OC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C27H25ClF2N2O.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;/h3-12,16,27,33H,1-2,13-15,17H2;1H
InChIKeyAPPUCGNQQYPJCV-UHFFFAOYSA-N
MW503.42 g/mol
LogP6.86
Rot. Bonds6

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

1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride (PubChem CID 45265385) has the molecular formula C27H26Cl2F2N2O and a molecular weight of 503.42 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride
PubChem CID45265385
Molecular FormulaC27H26Cl2F2N2O
Molecular Weight503.42 g/mol
Exact Mass502.14
IUPAC Name1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride
SMILESCl.OC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C27H25ClF2N2O.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;/h3-12,16,27,33H,1-2,13-15,17H2;1H
InChIKeyAPPUCGNQQYPJCV-UHFFFAOYSA-N
XLogP6.86
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.42
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride?
The IUPAC name of 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride (CID 45265385) is 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride is Cl.OC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride?
The InChIKey is APPUCGNQQYPJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N2O.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;/h3-12,16,27,33H,1-2,13-15,17H2;1H.
What are the key properties of 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride?
1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride has a molecular weight of 503.42 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol;hydrochloride is sourced from PubChem (CID 45265385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).