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

C25H24F2N2OS — CID 12629950

IUPAC4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-thiophen-2-ylbutan-1-ol
SMILESOC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1cccs1
InChIInChI=1S/C25H24F2N2OS/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/h2,4-10,14-15,24,30H,1,3,11-13,16H2
InChIKeyRQOMKYBFUBMKFV-UHFFFAOYSA-N
MW438.54 g/mol
LogP5.84
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-ol

4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-thiophen-2-ylbutan-1-ol (PubChem CID 12629950) has the molecular formula C25H24F2N2OS and a molecular weight of 438.54 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-ol.

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-ol
PubChem CID12629950
Molecular FormulaC25H24F2N2OS
Molecular Weight438.54 g/mol
Exact Mass438.16
IUPAC Name4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-thiophen-2-ylbutan-1-ol
SMILESOC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1cccs1
InChIInChI=1S/C25H24F2N2OS/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/h2,4-10,14-15,24,30H,1,3,11-13,16H2
InChIKeyRQOMKYBFUBMKFV-UHFFFAOYSA-N
XLogP5.84
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.84
H-Bond Donors ≤ 51
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-ol?
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-ol (CID 12629950) is 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-thiophen-2-ylbutan-1-ol.
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-ol?
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-ol is OC(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-ol?
The InChIKey is RQOMKYBFUBMKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2OS/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/h2,4-10,14-15,24,30H,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-ol?
4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-thiophen-2-ylbutan-1-ol has a molecular weight of 438.54 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 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-ol is sourced from PubChem (CID 12629950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).