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

C19H17Cl2F3N4O2 — CID 174168396

IUPAC1-[(1S)-6,7-dichloro-1-methyl-9-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESC[C@H]1c2c([nH]c3c(Cl)c(Cl)cc(-c4cc(C(F)(F)F)nn4C)c23)CCN1C(=O)CO
InChIInChI=1S/C19H17Cl2F3N4O2/c1-8-15-11(3-4-28(8)14(30)7-29)25-18-16(15)9(5-10(20)17(18)21)12-6-13(19(22,23)24)26-27(12)2/h5-6,8,25,29H,3-4,7H2,1-2H3/t8-/m0/s1
InChIKeyVNLCXEUOTXFNMI-QMMMGPOBSA-N
MW461.27 g/mol
LogP4.33
Rot. Bonds2

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

1-[(1S)-6,7-dichloro-1-methyl-9-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (PubChem CID 174168396) has the molecular formula C19H17Cl2F3N4O2 and a molecular weight of 461.27 g/mol. Its IUPAC name is 1-[(1S)-6,7-dichloro-1-methyl-9-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1S)-6,7-dichloro-1-methyl-9-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
PubChem CID174168396
Molecular FormulaC19H17Cl2F3N4O2
Molecular Weight461.27 g/mol
Exact Mass460.07
IUPAC Name1-[(1S)-6,7-dichloro-1-methyl-9-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESC[C@H]1c2c([nH]c3c(Cl)c(Cl)cc(-c4cc(C(F)(F)F)nn4C)c23)CCN1C(=O)CO
InChIInChI=1S/C19H17Cl2F3N4O2/c1-8-15-11(3-4-28(8)14(30)7-29)25-18-16(15)9(5-10(20)17(18)21)12-6-13(19(22,23)24)26-27(12)2/h5-6,8,25,29H,3-4,7H2,1-2H3/t8-/m0/s1
InChIKeyVNLCXEUOTXFNMI-QMMMGPOBSA-N
XLogP4.33
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-6,7-dichloro-1-methyl-9-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1S)-6,7-dichloro-1-methyl-9-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (CID 174168396) is 1-[(1S)-6,7-dichloro-1-methyl-9-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1S)-6,7-dichloro-1-methyl-9-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1S)-6,7-dichloro-1-methyl-9-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is C[C@H]1c2c([nH]c3c(Cl)c(Cl)cc(-c4cc(C(F)(F)F)nn4C)c23)CCN1C(=O)CO.
What is the InChIKey of 1-[(1S)-6,7-dichloro-1-methyl-9-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The InChIKey is VNLCXEUOTXFNMI-QMMMGPOBSA-N. The full InChI is InChI=1S/C19H17Cl2F3N4O2/c1-8-15-11(3-4-28(8)14(30)7-29)25-18-16(15)9(5-10(20)17(18)21)12-6-13(19(22,23)24)26-27(12)2/h5-6,8,25,29H,3-4,7H2,1-2H3/t8-/m0/s1.
What are the key properties of 1-[(1S)-6,7-dichloro-1-methyl-9-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
1-[(1S)-6,7-dichloro-1-methyl-9-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone has a molecular weight of 461.27 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-6,7-dichloro-1-methyl-9-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 174168396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).