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

C27H25ClF2N2O — CID 45262702

IUPAC4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccccc1
InChIInChI=1S/C27H24F2N2O.ClH/c28-20-8-11-22(12-9-20)31-25-13-10-21(29)17-23(25)24-18-30(16-14-26(24)31)15-4-7-27(32)19-5-2-1-3-6-19;/h1-3,5-6,8-13,17H,4,7,14-16,18H2;1H
InChIKeyTVCXCFNXKGARQI-UHFFFAOYSA-N
MW466.96 g/mol
LogP6.35
Rot. Bonds6

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

4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-one;hydrochloride (PubChem CID 45262702) has the molecular formula C27H25ClF2N2O and a molecular weight of 466.96 g/mol. Its IUPAC name is 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-one;hydrochloride
PubChem CID45262702
Molecular FormulaC27H25ClF2N2O
Molecular Weight466.96 g/mol
Exact Mass466.16
IUPAC Name4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccccc1
InChIInChI=1S/C27H24F2N2O.ClH/c28-20-8-11-22(12-9-20)31-25-13-10-21(29)17-23(25)24-18-30(16-14-26(24)31)15-4-7-27(32)19-5-2-1-3-6-19;/h1-3,5-6,8-13,17H,4,7,14-16,18H2;1H
InChIKeyTVCXCFNXKGARQI-UHFFFAOYSA-N
XLogP6.35
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.96
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-one;hydrochloride
CID 45262703
4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-thiophen-2-ylbutan-1-one
CID 12629945
3-[4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1,3-oxazolidin-2-one
CID 134125310
4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-thiophen-2-ylbutan-1-ol
CID 12629950
1-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 70447563
5-[7-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol
CID 12649805
1-(4-fluorophenyl)-4-[8-fluoro-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol
CID 12629977
4-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
CID 70449773
7-fluoro-4-(4-fluorophenyl)-2-phenyl-1,3-dihydropyrrolo[3,4-b]indole
CID 24812453
2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 71063710
1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride
CID 22990894
1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
CID 18621486

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-phenylbutan-1-one;hydrochloride?
The IUPAC name of 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-one;hydrochloride (CID 45262702) is 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-one;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-phenylbutan-1-one;hydrochloride?
The canonical SMILES for 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-one;hydrochloride is Cl.O=C(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccccc1.
What is the InChIKey of 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-one;hydrochloride?
The InChIKey is TVCXCFNXKGARQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O.ClH/c28-20-8-11-22(12-9-20)31-25-13-10-21(29)17-23(25)24-18-30(16-14-26(24)31)15-4-7-27(32)19-5-2-1-3-6-19;/h1-3,5-6,8-13,17H,4,7,14-16,18H2;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-phenylbutan-1-one;hydrochloride?
4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-one;hydrochloride has a molecular weight of 466.96 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 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-phenylbutan-1-one;hydrochloride is sourced from PubChem (CID 45262702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).