4-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-methyl-5-propylmorpholine

C23H27F4N3O2 — CID 146389154

IUPAC4-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-methyl-5-propylmorpholine
SMILESCCCC1COCC(C)N1CCn1c2cc(OC)c(F)cc2c2ccnc(C(F)(F)F)c21
InChIInChI=1S/C23H27F4N3O2/c1-4-5-15-13-32-12-14(2)29(15)8-9-30-19-11-20(31-3)18(24)10-17(19)16-6-7-28-22(21(16)30)23(25,26)27/h6-7,10-11,14-15H,4-5,8-9,12-13H2,1-3H3
InChIKeyOIZWGAHNSOSEGL-UHFFFAOYSA-N
MW453.48 g/mol
LogP5.25
Rot. Bonds6

About 4-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-methyl-5-propylmorpholine

4-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-methyl-5-propylmorpholine (PubChem CID 146389154) has the molecular formula C23H27F4N3O2 and a molecular weight of 453.48 g/mol. Its IUPAC name is 4-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-methyl-5-propylmorpholine.

Molecular Properties

Compound Name4-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-methyl-5-propylmorpholine
PubChem CID146389154
Molecular FormulaC23H27F4N3O2
Molecular Weight453.48 g/mol
Exact Mass453.20
IUPAC Name4-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-methyl-5-propylmorpholine
SMILESCCCC1COCC(C)N1CCn1c2cc(OC)c(F)cc2c2ccnc(C(F)(F)F)c21
InChIInChI=1S/C23H27F4N3O2/c1-4-5-15-13-32-12-14(2)29(15)8-9-30-19-11-20(31-3)18(24)10-17(19)16-6-7-28-22(21(16)30)23(25,26)27/h6-7,10-11,14-15H,4-5,8-9,12-13H2,1-3H3
InChIKeyOIZWGAHNSOSEGL-UHFFFAOYSA-N
XLogP5.25
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-methyl-5-propylmorpholine?
The IUPAC name of 4-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-methyl-5-propylmorpholine (CID 146389154) is 4-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-methyl-5-propylmorpholine.
What is the SMILES notation for 4-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-methyl-5-propylmorpholine?
The canonical SMILES for 4-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-methyl-5-propylmorpholine is CCCC1COCC(C)N1CCn1c2cc(OC)c(F)cc2c2ccnc(C(F)(F)F)c21.
What is the InChIKey of 4-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-methyl-5-propylmorpholine?
The InChIKey is OIZWGAHNSOSEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N3O2/c1-4-5-15-13-32-12-14(2)29(15)8-9-30-19-11-20(31-3)18(24)10-17(19)16-6-7-28-22(21(16)30)23(25,26)27/h6-7,10-11,14-15H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of 4-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-methyl-5-propylmorpholine?
4-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-methyl-5-propylmorpholine has a molecular weight of 453.48 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-methyl-5-propylmorpholine is sourced from PubChem (CID 146389154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).