3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

C28H35F3N4O — CID 163612036

IUPAC3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESCCCCN1CC(Nc2ccc([C@@H]3c4[nH]c5c(F)cccc5c4C[C@@H](C)N3CC(F)(F)CO)cc2)C1
InChIInChI=1S/C28H35F3N4O/c1-3-4-12-34-14-21(15-34)32-20-10-8-19(9-11-20)27-26-23(22-6-5-7-24(29)25(22)33-26)13-18(2)35(27)16-28(30,31)17-36/h5-11,18,21,27,32-33,36H,3-4,12-17H2,1-2H3/t18-,27-/m1/s1
InChIKeyOMMLAPKRWIFMRI-DNOBIOAJSA-N
MW500.61 g/mol
LogP5.17
Rot. Bonds9

About 3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 163612036) has the molecular formula C28H35F3N4O and a molecular weight of 500.61 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
PubChem CID163612036
Molecular FormulaC28H35F3N4O
Molecular Weight500.61 g/mol
Exact Mass500.28
IUPAC Name3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESCCCCN1CC(Nc2ccc([C@@H]3c4[nH]c5c(F)cccc5c4C[C@@H](C)N3CC(F)(F)CO)cc2)C1
InChIInChI=1S/C28H35F3N4O/c1-3-4-12-34-14-21(15-34)32-20-10-8-19(9-11-20)27-26-23(22-6-5-7-24(29)25(22)33-26)13-18(2)35(27)16-28(30,31)17-36/h5-11,18,21,27,32-33,36H,3-4,12-17H2,1-2H3/t18-,27-/m1/s1
InChIKeyOMMLAPKRWIFMRI-DNOBIOAJSA-N
XLogP5.17
TPSA54.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 163612036) is 3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is CCCCN1CC(Nc2ccc([C@@H]3c4[nH]c5c(F)cccc5c4C[C@@H](C)N3CC(F)(F)CO)cc2)C1.
What is the InChIKey of 3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The InChIKey is OMMLAPKRWIFMRI-DNOBIOAJSA-N. The full InChI is InChI=1S/C28H35F3N4O/c1-3-4-12-34-14-21(15-34)32-20-10-8-19(9-11-20)27-26-23(22-6-5-7-24(29)25(22)33-26)13-18(2)35(27)16-28(30,31)17-36/h5-11,18,21,27,32-33,36H,3-4,12-17H2,1-2H3/t18-,27-/m1/s1.
What are the key properties of 3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 500.61 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 163612036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).