methyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate

C21H18F4N2O2 — CID 164924257

IUPACmethyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(C2c3[nH]c4ccccc4c3CCN2CC(F)F)c(F)c1
InChIInChI=1S/C21H18F4N2O2/c1-29-21(28)11-8-14(22)18(15(23)9-11)20-19-13(6-7-27(20)10-17(24)25)12-4-2-3-5-16(12)26-19/h2-5,8-9,17,20,26H,6-7,10H2,1H3
InChIKeyDHZVYITZSSRZIM-UHFFFAOYSA-N
MW406.38 g/mol
LogP4.45
Rot. Bonds4

About methyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate

methyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate (PubChem CID 164924257) has the molecular formula C21H18F4N2O2 and a molecular weight of 406.38 g/mol. Its IUPAC name is methyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate
PubChem CID164924257
Molecular FormulaC21H18F4N2O2
Molecular Weight406.38 g/mol
Exact Mass406.13
IUPAC Namemethyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(C2c3[nH]c4ccccc4c3CCN2CC(F)F)c(F)c1
InChIInChI=1S/C21H18F4N2O2/c1-29-21(28)11-8-14(22)18(15(23)9-11)20-19-13(6-7-27(20)10-17(24)25)12-4-2-3-5-16(12)26-19/h2-5,8-9,17,20,26H,6-7,10H2,1H3
InChIKeyDHZVYITZSSRZIM-UHFFFAOYSA-N
XLogP4.45
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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 3-[1-[6-fluoro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
CID 155032462
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
N-[2-[4-[2-(2,3-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine
CID 145450317
(E)-3-[3,5-difluoro-4-[2-(2-hydroxy-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 166696295
(2R)-3-[(1R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propane-1,2-diol
CID 121427712
2-[2-[5-[4-[(1R)-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]pentoxy]ethoxy]acetic acid
CID 138726880
ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate
CID 138643029
1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 135230834
6-[2-[8-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-pentan-2-yl-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164922950
(E)-3-[4-[(1S)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 138643377
N-[4-[[1-(4-fluoro-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide
CID 45192807

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate?
The IUPAC name of methyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate (CID 164924257) is methyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate.
What is the SMILES notation for methyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate?
The canonical SMILES for methyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate is COC(=O)c1cc(F)c(C2c3[nH]c4ccccc4c3CCN2CC(F)F)c(F)c1.
What is the InChIKey of methyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate?
The InChIKey is DHZVYITZSSRZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O2/c1-29-21(28)11-8-14(22)18(15(23)9-11)20-19-13(6-7-27(20)10-17(24)25)12-4-2-3-5-16(12)26-19/h2-5,8-9,17,20,26H,6-7,10H2,1H3.
What are the key properties of methyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate?
methyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate has a molecular weight of 406.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate is sourced from PubChem (CID 164924257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).