1-[(3R)-8-(azetidin-1-yl)-7-chloro-6-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

C17H19ClFN3O2 — CID 174168785

IUPAC1-[(3R)-8-(azetidin-1-yl)-7-chloro-6-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESC[C@@H]1Cc2[nH]c3c(F)c(Cl)c(N4CCC4)cc3c2CN1C(=O)CO
InChIInChI=1S/C17H19ClFN3O2/c1-9-5-12-11(7-22(9)14(24)8-23)10-6-13(21-3-2-4-21)15(18)16(19)17(10)20-12/h6,9,20,23H,2-5,7-8H2,1H3/t9-/m1/s1
InChIKeyUOMQCCURRFYNGW-SECBINFHSA-N
MW351.81 g/mol
LogP2.44
Rot. Bonds2

About 1-[(3R)-8-(azetidin-1-yl)-7-chloro-6-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

1-[(3R)-8-(azetidin-1-yl)-7-chloro-6-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (PubChem CID 174168785) has the molecular formula C17H19ClFN3O2 and a molecular weight of 351.81 g/mol. Its IUPAC name is 1-[(3R)-8-(azetidin-1-yl)-7-chloro-6-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3R)-8-(azetidin-1-yl)-7-chloro-6-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
PubChem CID174168785
Molecular FormulaC17H19ClFN3O2
Molecular Weight351.81 g/mol
Exact Mass351.11
IUPAC Name1-[(3R)-8-(azetidin-1-yl)-7-chloro-6-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESC[C@@H]1Cc2[nH]c3c(F)c(Cl)c(N4CCC4)cc3c2CN1C(=O)CO
InChIInChI=1S/C17H19ClFN3O2/c1-9-5-12-11(7-22(9)14(24)8-23)10-6-13(21-3-2-4-21)15(18)16(19)17(10)20-12/h6,9,20,23H,2-5,7-8H2,1H3/t9-/m1/s1
InChIKeyUOMQCCURRFYNGW-SECBINFHSA-N
XLogP2.44
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-8-(azetidin-1-yl)-7-chloro-6-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3R)-8-(azetidin-1-yl)-7-chloro-6-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (CID 174168785) is 1-[(3R)-8-(azetidin-1-yl)-7-chloro-6-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3R)-8-(azetidin-1-yl)-7-chloro-6-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3R)-8-(azetidin-1-yl)-7-chloro-6-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is C[C@@H]1Cc2[nH]c3c(F)c(Cl)c(N4CCC4)cc3c2CN1C(=O)CO.
What is the InChIKey of 1-[(3R)-8-(azetidin-1-yl)-7-chloro-6-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The InChIKey is UOMQCCURRFYNGW-SECBINFHSA-N. The full InChI is InChI=1S/C17H19ClFN3O2/c1-9-5-12-11(7-22(9)14(24)8-23)10-6-13(21-3-2-4-21)15(18)16(19)17(10)20-12/h6,9,20,23H,2-5,7-8H2,1H3/t9-/m1/s1.
What are the key properties of 1-[(3R)-8-(azetidin-1-yl)-7-chloro-6-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
1-[(3R)-8-(azetidin-1-yl)-7-chloro-6-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone has a molecular weight of 351.81 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-8-(azetidin-1-yl)-7-chloro-6-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 174168785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).