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

C25H22F2N2OS — CID 12629945

IUPAC4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1cccs1
InChIInChI=1S/C25H22F2N2OS/c26-17-5-8-19(9-6-17)29-22-10-7-18(27)15-20(22)21-16-28(13-11-23(21)29)12-1-3-24(30)25-4-2-14-31-25/h2,4-10,14-15H,1,3,11-13,16H2
InChIKeyMXSXCUIOSVDDRF-UHFFFAOYSA-N
MW436.53 g/mol
LogP5.99
Rot. Bonds6

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

4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-thiophen-2-ylbutan-1-one (PubChem CID 12629945) has the molecular formula C25H22F2N2OS and a molecular weight of 436.53 g/mol. Its IUPAC name is 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-thiophen-2-ylbutan-1-one
PubChem CID12629945
Molecular FormulaC25H22F2N2OS
Molecular Weight436.53 g/mol
Exact Mass436.14
IUPAC Name4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1cccs1
InChIInChI=1S/C25H22F2N2OS/c26-17-5-8-19(9-6-17)29-22-10-7-18(27)15-20(22)21-16-28(13-11-23(21)29)12-1-3-24(30)25-4-2-14-31-25/h2,4-10,14-15H,1,3,11-13,16H2
InChIKeyMXSXCUIOSVDDRF-UHFFFAOYSA-N
XLogP5.99
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-thiophen-2-ylbutan-1-one?
The IUPAC name of 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) is 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-thiophen-2-ylbutan-1-one is O=C(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1cccs1.
What is the InChIKey of 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-thiophen-2-ylbutan-1-one?
The InChIKey is MXSXCUIOSVDDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2OS/c26-17-5-8-19(9-6-17)29-22-10-7-18(27)15-20(22)21-16-28(13-11-23(21)29)12-1-3-24(30)25-4-2-14-31-25/h2,4-10,14-15H,1,3,11-13,16H2.
What are the key properties of 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-thiophen-2-ylbutan-1-one?
4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-thiophen-2-ylbutan-1-one has a molecular weight of 436.53 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 12629945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).