2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

C64H64F4N4O6 — CID 158541235

IUPAC2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1coc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccc(F)c(F)c3)C3CCOCC3)c2c1.Cc1coc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccc(F)c(F)c3)C3CCOCC3)c2c1
InChIInChI=1S/2C32H32F2N2O3/c2*1-18-17-39-19(2)29(18)22-14-28-30(35-16-22)24-7-6-23(32(3,4)37)15-27(24)36(28)31(20-9-11-38-12-10-20)21-5-8-25(33)26(34)13-21/h2*5-8,13-17,20,31,37H,9-12H2,1-4H3
InChIKeyHONSYFLLRZQCIS-UHFFFAOYSA-N
MW1061.23 g/mol
LogP15.18
Rot. Bonds10

About 2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 158541235) has the molecular formula C64H64F4N4O6 and a molecular weight of 1061.23 g/mol. Its IUPAC name is 2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID158541235
Molecular FormulaC64H64F4N4O6
Molecular Weight1061.23 g/mol
Exact Mass1060.48
IUPAC Name2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1coc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccc(F)c(F)c3)C3CCOCC3)c2c1.Cc1coc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccc(F)c(F)c3)C3CCOCC3)c2c1
InChIInChI=1S/2C32H32F2N2O3/c2*1-18-17-39-19(2)29(18)22-14-28-30(35-16-22)24-7-6-23(32(3,4)37)15-27(24)36(28)31(20-9-11-38-12-10-20)21-5-8-25(33)26(34)13-21/h2*5-8,13-17,20,31,37H,9-12H2,1-4H3
InChIKeyHONSYFLLRZQCIS-UHFFFAOYSA-N
XLogP15.18
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.23
LogP ≤ 515.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[5-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 157356189
2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 158144031
2-[3-[3-methyl-5-(trideuteriomethyl)-1,2-oxazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 121422489
2-[5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 122659453
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118196421
1-[3-(2,4-dimethylfuran-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-isocyanoethanol
CID 158244854
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 162046393
2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 122659450
2-[3-(1,4-dimethylpyrazol-5-yl)-5-[(2-fluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 122659447
2-[3-[3-methyl-5-(methylamino)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118201241
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118201223
tert-butyl-[5-[7-(2-hydroxypropan-2-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]carbamic acid
CID 121412183

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 158541235) is 2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1coc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccc(F)c(F)c3)C3CCOCC3)c2c1.Cc1coc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccc(F)c(F)c3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is HONSYFLLRZQCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H32F2N2O3/c2*1-18-17-39-19(2)29(18)22-14-28-30(35-16-22)24-7-6-23(32(3,4)37)15-27(24)36(28)31(20-9-11-38-12-10-20)21-5-8-25(33)26(34)13-21/h2*5-8,13-17,20,31,37H,9-12H2,1-4H3.
What are the key properties of 2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 1061.23 g/mol, XLogP of 15.18, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 158541235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).