3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol

C22H23F3N2O — CID 134199573

IUPAC3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C22H23F3N2O/c1-12-8-15-14-6-4-5-7-18(14)26-20(15)21(27(12)11-22(2,3)25)19-16(23)9-13(28)10-17(19)24/h4-7,9-10,12,21,26,28H,8,11H2,1-3H3/t12-,21-/m1/s1
InChIKeyUQFNAXIUJPIITK-XUSGNXJCSA-N
MW388.43 g/mol
LogP5.24
Rot. Bonds3

About 3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol

3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol (PubChem CID 134199573) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is 3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol.

Molecular Properties

Compound Name3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
PubChem CID134199573
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C22H23F3N2O/c1-12-8-15-14-6-4-5-7-18(14)26-20(15)21(27(12)11-22(2,3)25)19-16(23)9-13(28)10-17(19)24/h4-7,9-10,12,21,26,28H,8,11H2,1-3H3/t12-,21-/m1/s1
InChIKeyUQFNAXIUJPIITK-XUSGNXJCSA-N
XLogP5.24
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate
CID 138693617
methyl 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]cyclopropane-1-carboxylate
CID 135230974
(3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 166691707
(1R,3R)-1-(2-fluoro-6-methoxyphenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 175219394
2-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexoxy]-2,2-difluoroacetic acid
CID 138693311
(1R,3R)-1-(2,6-difluoro-4-propoxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 163785399
(1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 130330712
methyl 10-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]decanoate
CID 138693749
1-[2,6-difluoro-4-[1-(oxetan-3-yl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 146382453
(E)-4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methylphenyl]but-3-en-2-one
CID 158318589
(1R,3R)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 166661001
4-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]cyclohexane-1-carboxylic acid
CID 174216942

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol?
The IUPAC name of 3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol (CID 134199573) is 3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol.
What is the SMILES notation for 3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol?
The canonical SMILES for 3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(O)cc2F)N1CC(C)(C)F.
What is the InChIKey of 3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol?
The InChIKey is UQFNAXIUJPIITK-XUSGNXJCSA-N. The full InChI is InChI=1S/C22H23F3N2O/c1-12-8-15-14-6-4-5-7-18(14)26-20(15)21(27(12)11-22(2,3)25)19-16(23)9-13(28)10-17(19)24/h4-7,9-10,12,21,26,28H,8,11H2,1-3H3/t12-,21-/m1/s1.
What are the key properties of 3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol?
3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol has a molecular weight of 388.43 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol is sourced from PubChem (CID 134199573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).