1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-hydroxy-2-methylpropan-1-one

C28H32F3N3O3 — CID 121410797

IUPAC1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-hydroxy-2-methylpropan-1-one
SMILESCC(CO)C(=O)N1[C@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
InChIInChI=1S/C28H32F3N3O3/c1-16(15-35)28(36)34-17(2)9-21-20-5-3-4-6-24(20)32-26(21)27(34)25-22(30)10-19(11-23(25)31)37-8-7-33-13-18(12-29)14-33/h3-6,10-11,16-18,27,32,35H,7-9,12-15H2,1-2H3/t16?,17-,27-/m1/s1
InChIKeyGZOHJMBMJCFTOF-KTHDQMQHSA-N
MW515.58 g/mol
LogP4.22
Rot. Bonds8

About 1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-hydroxy-2-methylpropan-1-one

1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-hydroxy-2-methylpropan-1-one (PubChem CID 121410797) has the molecular formula C28H32F3N3O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is 1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-hydroxy-2-methylpropan-1-one
PubChem CID121410797
Molecular FormulaC28H32F3N3O3
Molecular Weight515.58 g/mol
Exact Mass515.24
IUPAC Name1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-hydroxy-2-methylpropan-1-one
SMILESCC(CO)C(=O)N1[C@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
InChIInChI=1S/C28H32F3N3O3/c1-16(15-35)28(36)34-17(2)9-21-20-5-3-4-6-24(20)32-26(21)27(34)25-22(30)10-19(11-23(25)31)37-8-7-33-13-18(12-29)14-33/h3-6,10-11,16-18,27,32,35H,7-9,12-15H2,1-2H3/t16?,17-,27-/m1/s1
InChIKeyGZOHJMBMJCFTOF-KTHDQMQHSA-N
XLogP4.22
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-hydroxy-2-methylpropan-1-one (CID 121410797) is 1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-hydroxy-2-methylpropan-1-one is CC(CO)C(=O)N1[C@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)c2[nH]c3ccccc3c2C[C@H]1C.
What is the InChIKey of 1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-hydroxy-2-methylpropan-1-one?
The InChIKey is GZOHJMBMJCFTOF-KTHDQMQHSA-N. The full InChI is InChI=1S/C28H32F3N3O3/c1-16(15-35)28(36)34-17(2)9-21-20-5-3-4-6-24(20)32-26(21)27(34)25-22(30)10-19(11-23(25)31)37-8-7-33-13-18(12-29)14-33/h3-6,10-11,16-18,27,32,35H,7-9,12-15H2,1-2H3/t16?,17-,27-/m1/s1.
What are the key properties of 1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-hydroxy-2-methylpropan-1-one?
1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-hydroxy-2-methylpropan-1-one has a molecular weight of 515.58 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 121410797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).