1-[6,7-dichloro-9-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

C18H13Cl2F3N4O2 — CID 139387842

IUPAC1-[6,7-dichloro-9-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4cnc(C(F)(F)F)nc4)c3c2C1
InChIInChI=1S/C18H13Cl2F3N4O2/c19-11-3-9(8-4-24-17(25-5-8)18(21,22)23)14-10-6-27(13(29)7-28)2-1-12(10)26-16(14)15(11)20/h3-5,26,28H,1-2,6-7H2
InChIKeyWFPJLEOOPISUTF-UHFFFAOYSA-N
MW445.23 g/mol
LogP3.83
Rot. Bonds2

About 1-[6,7-dichloro-9-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

1-[6,7-dichloro-9-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (PubChem CID 139387842) has the molecular formula C18H13Cl2F3N4O2 and a molecular weight of 445.23 g/mol. Its IUPAC name is 1-[6,7-dichloro-9-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[6,7-dichloro-9-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
PubChem CID139387842
Molecular FormulaC18H13Cl2F3N4O2
Molecular Weight445.23 g/mol
Exact Mass444.04
IUPAC Name1-[6,7-dichloro-9-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4cnc(C(F)(F)F)nc4)c3c2C1
InChIInChI=1S/C18H13Cl2F3N4O2/c19-11-3-9(8-4-24-17(25-5-8)18(21,22)23)14-10-6-27(13(29)7-28)2-1-12(10)26-16(14)15(11)20/h3-5,26,28H,1-2,6-7H2
InChIKeyWFPJLEOOPISUTF-UHFFFAOYSA-N
XLogP3.83
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.23
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393372
(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(5-((2-(dimethylamino)ethyl)(methyl)amino)pyrimidin-2-yl)methanone
CID 169197011
(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(pyrimidin-2-yl)methanone
CID 169197054
(6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(5-methoxypyrimidin-2-yl)methanone
CID 169197094
(6,7-Dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone
CID 169197101
(6,7-Dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(methylamino)pyrimidin-2-yl]methanone
CID 169197148
(R)-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(5-methoxypyrimidin-2-yl)methanone
CID 169197160
(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(5-methylpyrimidin-2-yl)methanone
CID 169197216
(5-aminopyrimidin-2-yl)(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methanone
CID 169197268
(S)-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(5-methoxypyrimidin-2-yl)methanone
CID 169197281
1-[5-(6-Amino-3-pyridinyl)-7,8-dichlorospiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone
CID 177382974
1-[5-(2-Amino-4-pyridinyl)-7,8-dichlorospiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone
CID 177382978

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dichloro-9-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[6,7-dichloro-9-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (CID 139387842) is 1-[6,7-dichloro-9-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[6,7-dichloro-9-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[6,7-dichloro-9-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is O=C(CO)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4cnc(C(F)(F)F)nc4)c3c2C1.
What is the InChIKey of 1-[6,7-dichloro-9-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The InChIKey is WFPJLEOOPISUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N4O2/c19-11-3-9(8-4-24-17(25-5-8)18(21,22)23)14-10-6-27(13(29)7-28)2-1-12(10)26-16(14)15(11)20/h3-5,26,28H,1-2,6-7H2.
What are the key properties of 1-[6,7-dichloro-9-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
1-[6,7-dichloro-9-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone has a molecular weight of 445.23 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dichloro-9-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 139387842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).