(2R)-3-[(1R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propane-1,2-diol

C26H30F3N3O3 — CID 121427712

IUPAC(2R)-3-[(1R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propane-1,2-diol
SMILESOC[C@H](O)CN1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(OCCN2CC(CF)C2)cc1F
InChIInChI=1S/C26H30F3N3O3/c27-11-16-12-31(13-16)7-8-35-18-9-21(28)24(22(29)10-18)26-25-20(5-6-32(26)14-17(34)15-33)19-3-1-2-4-23(19)30-25/h1-4,9-10,16-17,26,30,33-34H,5-8,11-15H2/t17-,26-/m1/s1
InChIKeyVOBFIMGUCKTBDA-WGDIFIGCSA-N
MW489.54 g/mol
LogP3.03
Rot. Bonds9

About (2R)-3-[(1R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propane-1,2-diol

(2R)-3-[(1R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propane-1,2-diol (PubChem CID 121427712) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is (2R)-3-[(1R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[(1R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propane-1,2-diol
PubChem CID121427712
Molecular FormulaC26H30F3N3O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Name(2R)-3-[(1R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propane-1,2-diol
SMILESOC[C@H](O)CN1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(OCCN2CC(CF)C2)cc1F
InChIInChI=1S/C26H30F3N3O3/c27-11-16-12-31(13-16)7-8-35-18-9-21(28)24(22(29)10-18)26-25-20(5-6-32(26)14-17(34)15-33)19-3-1-2-4-23(19)30-25/h1-4,9-10,16-17,26,30,33-34H,5-8,11-15H2/t17-,26-/m1/s1
InChIKeyVOBFIMGUCKTBDA-WGDIFIGCSA-N
XLogP3.03
TPSA71.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(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]methyl]-3-fluoropropan-1-ol
CID 121410699
1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-methylsulfanyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole
CID 166844130
3-[(1S,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]-2,2-dimethylpropane-1,1-diol
CID 155475510
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]-2-methylpropan-1-one
CID 121410729
(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-(oxetan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410918
(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 146603037
N-[2-[4-[2-(2,3-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine
CID 145450317
(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-ethyl-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410625
(1S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;[(1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-fluorocyclopropyl)methanone
CID 175164923
(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-[(1-methylcyclobutyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410735
methyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate
CID 164924257
(2S)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N,N,2-trimethylpropanamide
CID 159344405

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propane-1,2-diol?
The IUPAC name of (2R)-3-[(1R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propane-1,2-diol (CID 121427712) is (2R)-3-[(1R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[(1R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[(1R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propane-1,2-diol is OC[C@H](O)CN1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(OCCN2CC(CF)C2)cc1F.
What is the InChIKey of (2R)-3-[(1R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propane-1,2-diol?
The InChIKey is VOBFIMGUCKTBDA-WGDIFIGCSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c27-11-16-12-31(13-16)7-8-35-18-9-21(28)24(22(29)10-18)26-25-20(5-6-32(26)14-17(34)15-33)19-3-1-2-4-23(19)30-25/h1-4,9-10,16-17,26,30,33-34H,5-8,11-15H2/t17-,26-/m1/s1.
What are the key properties of (2R)-3-[(1R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propane-1,2-diol?
(2R)-3-[(1R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propane-1,2-diol has a molecular weight of 489.54 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(1R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propane-1,2-diol is sourced from PubChem (CID 121427712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).