4-[5-[6-chloro-1-methyl-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indol-8-yl]-2-pyridinyl]morpholine

C23H20ClF3N4O — CID 147217031

IUPAC4-[5-[6-chloro-1-methyl-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indol-8-yl]-2-pyridinyl]morpholine
SMILESCc1nccc2c3cc(Cl)cc(-c4ccc(N5CCOCC5)nc4)c3n(CC(F)(F)F)c12
InChIInChI=1S/C23H20ClF3N4O/c1-14-21-17(4-5-28-14)19-11-16(24)10-18(22(19)31(21)13-23(25,26)27)15-2-3-20(29-12-15)30-6-8-32-9-7-30/h2-5,10-12H,6-9,13H2,1H3
InChIKeyCGIAFVZVKOMVPU-UHFFFAOYSA-N
MW460.89 g/mol
LogP5.61
Rot. Bonds3

About 4-[5-[6-chloro-1-methyl-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indol-8-yl]-2-pyridinyl]morpholine

4-[5-[6-chloro-1-methyl-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indol-8-yl]-2-pyridinyl]morpholine (PubChem CID 147217031) has the molecular formula C23H20ClF3N4O and a molecular weight of 460.89 g/mol. Its IUPAC name is 4-[5-[6-chloro-1-methyl-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indol-8-yl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[5-[6-chloro-1-methyl-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indol-8-yl]-2-pyridinyl]morpholine
PubChem CID147217031
Molecular FormulaC23H20ClF3N4O
Molecular Weight460.89 g/mol
Exact Mass460.13
IUPAC Name4-[5-[6-chloro-1-methyl-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indol-8-yl]-2-pyridinyl]morpholine
SMILESCc1nccc2c3cc(Cl)cc(-c4ccc(N5CCOCC5)nc4)c3n(CC(F)(F)F)c12
InChIInChI=1S/C23H20ClF3N4O/c1-14-21-17(4-5-28-14)19-11-16(24)10-18(22(19)31(21)13-23(25,26)27)15-2-3-20(29-12-15)30-6-8-32-9-7-30/h2-5,10-12H,6-9,13H2,1H3
InChIKeyCGIAFVZVKOMVPU-UHFFFAOYSA-N
XLogP5.61
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.89
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-chloro-1-methyl-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indol-8-yl]-2-pyridinyl]morpholine?
The IUPAC name of 4-[5-[6-chloro-1-methyl-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indol-8-yl]-2-pyridinyl]morpholine (CID 147217031) is 4-[5-[6-chloro-1-methyl-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indol-8-yl]-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[5-[6-chloro-1-methyl-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indol-8-yl]-2-pyridinyl]morpholine?
The canonical SMILES for 4-[5-[6-chloro-1-methyl-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indol-8-yl]-2-pyridinyl]morpholine is Cc1nccc2c3cc(Cl)cc(-c4ccc(N5CCOCC5)nc4)c3n(CC(F)(F)F)c12.
What is the InChIKey of 4-[5-[6-chloro-1-methyl-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indol-8-yl]-2-pyridinyl]morpholine?
The InChIKey is CGIAFVZVKOMVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O/c1-14-21-17(4-5-28-14)19-11-16(24)10-18(22(19)31(21)13-23(25,26)27)15-2-3-20(29-12-15)30-6-8-32-9-7-30/h2-5,10-12H,6-9,13H2,1H3.
What are the key properties of 4-[5-[6-chloro-1-methyl-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indol-8-yl]-2-pyridinyl]morpholine?
4-[5-[6-chloro-1-methyl-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indol-8-yl]-2-pyridinyl]morpholine has a molecular weight of 460.89 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-chloro-1-methyl-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indol-8-yl]-2-pyridinyl]morpholine is sourced from PubChem (CID 147217031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).