(2S)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-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-ol

C28H34F3N3O2 — CID 121410479

IUPAC(2S)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-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-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2F)N1C[C@](C)(F)CO
InChIInChI=1S/C28H34F3N3O2/c1-18-11-23-21-5-3-4-6-25(21)32-26(23)27(34(18)16-28(2,31)17-35)22-8-7-20(12-24(22)30)36-10-9-33-14-19(13-29)15-33/h3-8,12,18-19,27,32,35H,9-11,13-17H2,1-2H3/t18-,27-,28+/m1/s1
InChIKeyFCTJOTDKWTZYBI-RKGKASADSA-N
MW501.59 g/mol
LogP4.64
Rot. Bonds9

About (2S)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-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-ol

(2S)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-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-ol (PubChem CID 121410479) has the molecular formula C28H34F3N3O2 and a molecular weight of 501.59 g/mol. Its IUPAC name is (2S)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-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-ol.

Molecular Properties

Compound Name(2S)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-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-ol
PubChem CID121410479
Molecular FormulaC28H34F3N3O2
Molecular Weight501.59 g/mol
Exact Mass501.26
IUPAC Name(2S)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-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-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2F)N1C[C@](C)(F)CO
InChIInChI=1S/C28H34F3N3O2/c1-18-11-23-21-5-3-4-6-25(21)32-26(23)27(34(18)16-28(2,31)17-35)22-8-7-20(12-24(22)30)36-10-9-33-14-19(13-29)15-33/h3-8,12,18-19,27,32,35H,9-11,13-17H2,1-2H3/t18-,27-,28+/m1/s1
InChIKeyFCTJOTDKWTZYBI-RKGKASADSA-N
XLogP4.64
TPSA51.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-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-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-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-ol?
The IUPAC name of (2S)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-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-ol (CID 121410479) is (2S)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-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-ol.
What is the SMILES notation for (2S)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-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-ol?
The canonical SMILES for (2S)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-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-ol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2F)N1C[C@](C)(F)CO.
What is the InChIKey of (2S)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-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-ol?
The InChIKey is FCTJOTDKWTZYBI-RKGKASADSA-N. The full InChI is InChI=1S/C28H34F3N3O2/c1-18-11-23-21-5-3-4-6-25(21)32-26(23)27(34(18)16-28(2,31)17-35)22-8-7-20(12-24(22)30)36-10-9-33-14-19(13-29)15-33/h3-8,12,18-19,27,32,35H,9-11,13-17H2,1-2H3/t18-,27-,28+/m1/s1.
What are the key properties of (2S)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-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-ol?
(2S)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-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-ol has a molecular weight of 501.59 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-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-ol is sourced from PubChem (CID 121410479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).