3-[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol

C21H20BrF3N2O — CID 153378718

IUPAC3-[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol
SMILESCC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(Br)cc2F)N1CC(F)CO
InChIInChI=1S/C21H20BrF3N2O/c1-11-6-15-14-4-2-3-5-18(14)26-20(15)21(27(11)9-13(23)10-28)19-16(24)7-12(22)8-17(19)25/h2-5,7-8,11,13,21,26,28H,6,9-10H2,1H3
InChIKeyPCHZZPOQUIOGIR-UHFFFAOYSA-N
MW453.30 g/mol
LogP4.88
Rot. Bonds4

About 3-[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol

3-[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol (PubChem CID 153378718) has the molecular formula C21H20BrF3N2O and a molecular weight of 453.30 g/mol. Its IUPAC name is 3-[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol.

Molecular Properties

Compound Name3-[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol
PubChem CID153378718
Molecular FormulaC21H20BrF3N2O
Molecular Weight453.30 g/mol
Exact Mass452.07
IUPAC Name3-[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol
SMILESCC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(Br)cc2F)N1CC(F)CO
InChIInChI=1S/C21H20BrF3N2O/c1-11-6-15-14-4-2-3-5-18(14)26-20(15)21(27(11)9-13(23)10-28)19-16(24)7-12(22)8-17(19)25/h2-5,7-8,11,13,21,26,28H,6,9-10H2,1H3
InChIKeyPCHZZPOQUIOGIR-UHFFFAOYSA-N
XLogP4.88
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
3-[(1R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol
CID 153178862
3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol
CID 153378692
[3-[(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol
CID 164561337
(1S,3S)-3-methyl-2-prop-2-ynyl-1-(2,4,6-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 139446947
[3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane
CID 157046211
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 (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
(1-butylazetidin-3-yl)-[4-[(1R,3R)-2-(2,3-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methanone
CID 145418277
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
(2R)-2-[[(1R,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]methyl]-3-fluoropropan-1-ol
CID 121410699
(1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410862

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol?
The IUPAC name of 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) is 3-[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol.
What is the SMILES notation for 3-[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol?
The canonical SMILES for 3-[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol is CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(Br)cc2F)N1CC(F)CO.
What is the InChIKey of 3-[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol?
The InChIKey is PCHZZPOQUIOGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N2O/c1-11-6-15-14-4-2-3-5-18(14)26-20(15)21(27(11)9-13(23)10-28)19-16(24)7-12(22)8-17(19)25/h2-5,7-8,11,13,21,26,28H,6,9-10H2,1H3.
What are the key properties of 3-[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol?
3-[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol has a molecular weight of 453.30 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol is sourced from PubChem (CID 153378718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).