methyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate

C23H24F2N2O3 — CID 138726994

IUPACmethyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN1[C@H](c2c(F)cc(O)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
InChIInChI=1S/C23H24F2N2O3/c1-12(23(29)30-3)11-27-13(2)8-16-15-6-4-5-7-19(15)26-21(16)22(27)20-17(24)9-14(28)10-18(20)25/h4-7,9-10,12-13,22,26,28H,8,11H2,1-3H3/t12-,13+,22+/m0/s1
InChIKeyZPKJQBTUWVIQEF-UAGWRWDDSA-N
MW414.45 g/mol
LogP4.30
Rot. Bonds4

About methyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate

methyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate (PubChem CID 138726994) has the molecular formula C23H24F2N2O3 and a molecular weight of 414.45 g/mol. Its IUPAC name is methyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
PubChem CID138726994
Molecular FormulaC23H24F2N2O3
Molecular Weight414.45 g/mol
Exact Mass414.18
IUPAC Namemethyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN1[C@H](c2c(F)cc(O)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
InChIInChI=1S/C23H24F2N2O3/c1-12(23(29)30-3)11-27-13(2)8-16-15-6-4-5-7-19(15)26-21(16)22(27)20-17(24)9-14(28)10-18(20)25/h4-7,9-10,12-13,22,26,28H,8,11H2,1-3H3/t12-,13+,22+/m0/s1
InChIKeyZPKJQBTUWVIQEF-UAGWRWDDSA-N
XLogP4.30
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate 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

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
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
(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
3-[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol
CID 153378718
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
2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;ethane
CID 153378698
(1S,3S)-3-methyl-2-prop-2-ynyl-1-(2,4,6-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 139446947
methyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate
CID 164924257
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
3-[(E)-2-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-1-enyl]iminopent-4-yn-2-one
CID 170727883
methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-formylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate
CID 155672672
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 methyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate (CID 138726994) is methyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate is COC(=O)[C@@H](C)CN1[C@H](c2c(F)cc(O)cc2F)c2[nH]c3ccccc3c2C[C@H]1C.
What is the InChIKey of methyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?
The InChIKey is ZPKJQBTUWVIQEF-UAGWRWDDSA-N. The full InChI is InChI=1S/C23H24F2N2O3/c1-12(23(29)30-3)11-27-13(2)8-16-15-6-4-5-7-19(15)26-21(16)22(27)20-17(24)9-14(28)10-18(20)25/h4-7,9-10,12-13,22,26,28H,8,11H2,1-3H3/t12-,13+,22+/m0/s1.
What are the key properties of methyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?
methyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate has a molecular weight of 414.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate is sourced from PubChem (CID 138726994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).