4-[(4aS,9bR)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol

C27H29FN2O — CID 13014402

IUPAC4-[(4aS,9bR)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
SMILESOC(CCCN1CC[C@H]2[C@@H](C1)c1ccccc1N2c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C27H29FN2O/c28-21-14-12-20(13-15-21)27(31)11-6-17-29-18-16-26-24(19-29)23-9-4-5-10-25(23)30(26)22-7-2-1-3-8-22/h1-5,7-10,12-15,24,26-27,31H,6,11,16-19H2/t24-,26-,27?/m0/s1
InChIKeyYYTDSKXSYPHJOS-OGUPFJCYSA-N
MW416.54 g/mol
LogP5.65
Rot. Bonds6

About 4-[(4aS,9bR)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol

4-[(4aS,9bR)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol (PubChem CID 13014402) has the molecular formula C27H29FN2O and a molecular weight of 416.54 g/mol. Its IUPAC name is 4-[(4aS,9bR)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name4-[(4aS,9bR)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
PubChem CID13014402
Molecular FormulaC27H29FN2O
Molecular Weight416.54 g/mol
Exact Mass416.23
IUPAC Name4-[(4aS,9bR)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
SMILESOC(CCCN1CC[C@H]2[C@@H](C1)c1ccccc1N2c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C27H29FN2O/c28-21-14-12-20(13-15-21)27(31)11-6-17-29-18-16-26-24(19-29)23-9-4-5-10-25(23)30(26)22-7-2-1-3-8-22/h1-5,7-10,12-15,24,26-27,31H,6,11,16-19H2/t24-,26-,27?/m0/s1
InChIKeyYYTDSKXSYPHJOS-OGUPFJCYSA-N
XLogP5.65
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
CID 12666047
(1R)-4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
CID 12666048
4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methoxyphenyl)butan-1-ol
CID 44306064
4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-ol
CID 44306179
3-(4-(3-(Bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-1-phenylpropan-1-ol
CID 10344430
(1R)-4-[(4aS,9bS)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
CID 12666052
4-[(4aS,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
CID 12666053
3-[(4aS,9bS)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1,1-diphenylpropan-1-ol
CID 44299437
4-[(4aR,9bR)-8-fluoro-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
CID 44306063
4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol
CID 44306180
4-[(4aR,9bR)-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
CID 44306193
4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol
CID 44307151

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,9bR)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol?
The IUPAC name of 4-[(4aS,9bR)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol (CID 13014402) is 4-[(4aS,9bR)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for 4-[(4aS,9bR)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for 4-[(4aS,9bR)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol is OC(CCCN1CC[C@H]2[C@@H](C1)c1ccccc1N2c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 4-[(4aS,9bR)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol?
The InChIKey is YYTDSKXSYPHJOS-OGUPFJCYSA-N. The full InChI is InChI=1S/C27H29FN2O/c28-21-14-12-20(13-15-21)27(31)11-6-17-29-18-16-26-24(19-29)23-9-4-5-10-25(23)30(26)22-7-2-1-3-8-22/h1-5,7-10,12-15,24,26-27,31H,6,11,16-19H2/t24-,26-,27?/m0/s1.
What are the key properties of 4-[(4aS,9bR)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol?
4-[(4aS,9bR)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol has a molecular weight of 416.54 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,9bR)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 13014402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).