(1R,3R)-1-[2,6-difluoro-4-[3-(2-fluoroethoxy)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C27H31F4N3O — CID 166629192

IUPAC(1R,3R)-1-[2,6-difluoro-4-[3-(2-fluoroethoxy)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(OCCF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C27H31F4N3O/c1-16-10-20-19-6-4-5-7-23(19)32-25(20)26(34(16)15-27(2,3)31)24-21(29)11-17(12-22(24)30)33-13-18(14-33)35-9-8-28/h4-7,11-12,16,18,26,32H,8-10,13-15H2,1-3H3/t16-,26-/m1/s1
InChIKeyVAAZVBYQFUWEGC-AKJBCIBTSA-N
MW489.56 g/mol
LogP5.70
Rot. Bonds7

About (1R,3R)-1-[2,6-difluoro-4-[3-(2-fluoroethoxy)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[2,6-difluoro-4-[3-(2-fluoroethoxy)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 166629192) has the molecular formula C27H31F4N3O and a molecular weight of 489.56 g/mol. Its IUPAC name is (1R,3R)-1-[2,6-difluoro-4-[3-(2-fluoroethoxy)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-[2,6-difluoro-4-[3-(2-fluoroethoxy)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID166629192
Molecular FormulaC27H31F4N3O
Molecular Weight489.56 g/mol
Exact Mass489.24
IUPAC Name(1R,3R)-1-[2,6-difluoro-4-[3-(2-fluoroethoxy)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(OCCF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C27H31F4N3O/c1-16-10-20-19-6-4-5-7-23(19)32-25(20)26(34(16)15-27(2,3)31)24-21(29)11-17(12-22(24)30)33-13-18(14-33)35-9-8-28/h4-7,11-12,16,18,26,32H,8-10,13-15H2,1-3H3/t16-,26-/m1/s1
InChIKeyVAAZVBYQFUWEGC-AKJBCIBTSA-N
XLogP5.70
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[2,6-difluoro-4-[3-(2-fluoroethoxy)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-[2,6-difluoro-4-[3-(2-fluoroethoxy)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 166629192) is (1R,3R)-1-[2,6-difluoro-4-[3-(2-fluoroethoxy)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-[2,6-difluoro-4-[3-(2-fluoroethoxy)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-[2,6-difluoro-4-[3-(2-fluoroethoxy)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(OCCF)C3)cc2F)N1CC(C)(C)F.
What is the InChIKey of (1R,3R)-1-[2,6-difluoro-4-[3-(2-fluoroethoxy)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is VAAZVBYQFUWEGC-AKJBCIBTSA-N. The full InChI is InChI=1S/C27H31F4N3O/c1-16-10-20-19-6-4-5-7-23(19)32-25(20)26(34(16)15-27(2,3)31)24-21(29)11-17(12-22(24)30)33-13-18(14-33)35-9-8-28/h4-7,11-12,16,18,26,32H,8-10,13-15H2,1-3H3/t16-,26-/m1/s1.
What are the key properties of (1R,3R)-1-[2,6-difluoro-4-[3-(2-fluoroethoxy)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R,3R)-1-[2,6-difluoro-4-[3-(2-fluoroethoxy)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 489.56 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-[2,6-difluoro-4-[3-(2-fluoroethoxy)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 166629192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).