2,2-difluoro-3-[(3R)-1-[3-fluoro-4-[(R)-[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

C28H33F4N3O2 — CID 138648000

IUPAC2,2-difluoro-3-[(3R)-1-[3-fluoro-4-[(R)-[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccc([C@H](O)C3CN(CCCF)C3)c(F)c2)N1CC(F)(F)CO
InChIInChI=1S/C28H33F4N3O2/c1-17-11-22-20-5-2-3-6-24(20)33-25(22)26(35(17)15-28(31,32)16-36)18-7-8-21(23(30)12-18)27(37)19-13-34(14-19)10-4-9-29/h2-3,5-8,12,17,19,26-27,33,36-37H,4,9-11,13-16H2,1H3/t17-,26?,27-/m1/s1
InChIKeyFHYGAKSSFGKKSU-OZDZDLSQSA-N
MW519.58 g/mol
LogP4.60
Rot. Bonds9

About 2,2-difluoro-3-[(3R)-1-[3-fluoro-4-[(R)-[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

2,2-difluoro-3-[(3R)-1-[3-fluoro-4-[(R)-[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (PubChem CID 138648000) has the molecular formula C28H33F4N3O2 and a molecular weight of 519.58 g/mol. Its IUPAC name is 2,2-difluoro-3-[(3R)-1-[3-fluoro-4-[(R)-[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[(3R)-1-[3-fluoro-4-[(R)-[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
PubChem CID138648000
Molecular FormulaC28H33F4N3O2
Molecular Weight519.58 g/mol
Exact Mass519.25
IUPAC Name2,2-difluoro-3-[(3R)-1-[3-fluoro-4-[(R)-[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccc([C@H](O)C3CN(CCCF)C3)c(F)c2)N1CC(F)(F)CO
InChIInChI=1S/C28H33F4N3O2/c1-17-11-22-20-5-2-3-6-24(20)33-25(22)26(35(17)15-28(31,32)16-36)18-7-8-21(23(30)12-18)27(37)19-13-34(14-19)10-4-9-29/h2-3,5-8,12,17,19,26-27,33,36-37H,4,9-11,13-16H2,1H3/t17-,26?,27-/m1/s1
InChIKeyFHYGAKSSFGKKSU-OZDZDLSQSA-N
XLogP4.60
TPSA62.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-3-[(3R)-1-[3-fluoro-4-[(R)-[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(3R)-1-[3-fluoro-4-[(R)-[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[(3R)-1-[3-fluoro-4-[(R)-[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (CID 138648000) is 2,2-difluoro-3-[(3R)-1-[3-fluoro-4-[(R)-[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[(3R)-1-[3-fluoro-4-[(R)-[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[(3R)-1-[3-fluoro-4-[(R)-[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is C[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccc([C@H](O)C3CN(CCCF)C3)c(F)c2)N1CC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-3-[(3R)-1-[3-fluoro-4-[(R)-[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The InChIKey is FHYGAKSSFGKKSU-OZDZDLSQSA-N. The full InChI is InChI=1S/C28H33F4N3O2/c1-17-11-22-20-5-2-3-6-24(20)33-25(22)26(35(17)15-28(31,32)16-36)18-7-8-21(23(30)12-18)27(37)19-13-34(14-19)10-4-9-29/h2-3,5-8,12,17,19,26-27,33,36-37H,4,9-11,13-16H2,1H3/t17-,26?,27-/m1/s1.
What are the key properties of 2,2-difluoro-3-[(3R)-1-[3-fluoro-4-[(R)-[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
2,2-difluoro-3-[(3R)-1-[3-fluoro-4-[(R)-[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol has a molecular weight of 519.58 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(3R)-1-[3-fluoro-4-[(R)-[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is sourced from PubChem (CID 138648000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).