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

C28H35F2N3O2 — CID 121410616

IUPAC(2R)-2-fluoro-3-[(1R,3R)-1-[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)cc2)N1C[C@@](C)(F)CO
InChIInChI=1S/C28H35F2N3O2/c1-19-13-24-23-5-3-4-6-25(23)31-26(24)27(33(19)17-28(2,30)18-34)21-7-9-22(10-8-21)35-12-11-32-15-20(14-29)16-32/h3-10,19-20,27,31,34H,11-18H2,1-2H3/t19-,27-,28-/m1/s1
InChIKeyJEBMKKMBJUSTBH-OYZWHMGFSA-N
MW483.60 g/mol
LogP4.50
Rot. Bonds9

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

(2R)-2-fluoro-3-[(1R,3R)-1-[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 121410616) has the molecular formula C28H35F2N3O2 and a molecular weight of 483.60 g/mol. Its IUPAC name is (2R)-2-fluoro-3-[(1R,3R)-1-[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(2R)-2-fluoro-3-[(1R,3R)-1-[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 CID121410616
Molecular FormulaC28H35F2N3O2
Molecular Weight483.60 g/mol
Exact Mass483.27
IUPAC Name(2R)-2-fluoro-3-[(1R,3R)-1-[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)cc2)N1C[C@@](C)(F)CO
InChIInChI=1S/C28H35F2N3O2/c1-19-13-24-23-5-3-4-6-25(23)31-26(24)27(33(19)17-28(2,30)18-34)21-7-9-22(10-8-21)35-12-11-32-15-20(14-29)16-32/h3-10,19-20,27,31,34H,11-18H2,1-2H3/t19-,27-,28-/m1/s1
InChIKeyJEBMKKMBJUSTBH-OYZWHMGFSA-N
XLogP4.50
TPSA51.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.50
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 (2R)-2-fluoro-3-[(1R,3R)-1-[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 (2R)-2-fluoro-3-[(1R,3R)-1-[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 121410616) is (2R)-2-fluoro-3-[(1R,3R)-1-[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 (2R)-2-fluoro-3-[(1R,3R)-1-[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 (2R)-2-fluoro-3-[(1R,3R)-1-[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)cc2)N1C[C@@](C)(F)CO.
What is the InChIKey of (2R)-2-fluoro-3-[(1R,3R)-1-[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 JEBMKKMBJUSTBH-OYZWHMGFSA-N. The full InChI is InChI=1S/C28H35F2N3O2/c1-19-13-24-23-5-3-4-6-25(23)31-26(24)27(33(19)17-28(2,30)18-34)21-7-9-22(10-8-21)35-12-11-32-15-20(14-29)16-32/h3-10,19-20,27,31,34H,11-18H2,1-2H3/t19-,27-,28-/m1/s1.
What are the key properties of (2R)-2-fluoro-3-[(1R,3R)-1-[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?
(2R)-2-fluoro-3-[(1R,3R)-1-[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 483.60 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-fluoro-3-[(1R,3R)-1-[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 121410616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).