(2R)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol

C29H38FN3O2 — CID 159805377

IUPAC(2R)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
SMILESCCC1CN(CCOc2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C[C@@](C)(F)CO)cc2)C1
InChIInChI=1S/C29H38FN3O2/c1-4-21-16-32(17-21)13-14-35-23-11-9-22(10-12-23)28-27-25(24-7-5-6-8-26(24)31-27)15-20(2)33(28)18-29(3,30)19-34/h5-12,20-21,28,31,34H,4,13-19H2,1-3H3/t20-,28-,29-/m1/s1
InChIKeyFOPFHZFEINAIIV-LMNMAEAPSA-N
MW479.64 g/mol
LogP4.95
Rot. Bonds9

About (2R)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol

(2R)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol (PubChem CID 159805377) has the molecular formula C29H38FN3O2 and a molecular weight of 479.64 g/mol. Its IUPAC name is (2R)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol.

Molecular Properties

Compound Name(2R)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
PubChem CID159805377
Molecular FormulaC29H38FN3O2
Molecular Weight479.64 g/mol
Exact Mass479.29
IUPAC Name(2R)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
SMILESCCC1CN(CCOc2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C[C@@](C)(F)CO)cc2)C1
InChIInChI=1S/C29H38FN3O2/c1-4-21-16-32(17-21)13-14-35-23-11-9-22(10-12-23)28-27-25(24-7-5-6-8-26(24)31-27)15-20(2)33(28)18-29(3,30)19-34/h5-12,20-21,28,31,34H,4,13-19H2,1-3H3/t20-,28-,29-/m1/s1
InChIKeyFOPFHZFEINAIIV-LMNMAEAPSA-N
XLogP4.95
TPSA51.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.64
LogP ≤ 54.95
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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Related Compounds

(1R,3R)-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 160584337
1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 160571160
(2R)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-4-[2-[1-(fluoromethyl)azetidin-3-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol
CID 121425631
(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
1-[(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]-2,2-dimethylpropan-1-one
CID 157434167
3-[1-(4-ethoxy-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
CID 167697895
(1R,3R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]cyclohexa-1,3-dien-1-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 155475489
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
3-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
CID 121410633
(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
(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 160642992
3-[(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]-2-fluoro-2-methylpropan-1-ol
CID 121410816

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol?
The IUPAC name of (2R)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol (CID 159805377) is (2R)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol.
What is the SMILES notation for (2R)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol?
The canonical SMILES for (2R)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol is CCC1CN(CCOc2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C[C@@](C)(F)CO)cc2)C1.
What is the InChIKey of (2R)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol?
The InChIKey is FOPFHZFEINAIIV-LMNMAEAPSA-N. The full InChI is InChI=1S/C29H38FN3O2/c1-4-21-16-32(17-21)13-14-35-23-11-9-22(10-12-23)28-27-25(24-7-5-6-8-26(24)31-27)15-20(2)33(28)18-29(3,30)19-34/h5-12,20-21,28,31,34H,4,13-19H2,1-3H3/t20-,28-,29-/m1/s1.
What are the key properties of (2R)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol?
(2R)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol has a molecular weight of 479.64 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol is sourced from PubChem (CID 159805377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).