2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-methylazetidin-3-amine;1-fluoropropane;propanoic acid

C31H43F5N4O3 — CID 153378627

IUPAC2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-methylazetidin-3-amine;1-fluoropropane;propanoic acid
SMILESCC1Cc2c([nH]c3ccccc23)CN1CC(F)(F)CO.CCC(=O)O.CCCF.CN1CC(Nc2cc(F)cc(F)c2)C1
InChIInChI=1S/C15H18F2N2O.C10H12F2N2.C3H7F.C3H6O2/c1-10-6-12-11-4-2-3-5-13(11)18-14(12)7-19(10)8-15(16,17)9-20;1-14-5-10(6-14)13-9-3-7(11)2-8(12)4-9;1-2-3-4;1-2-3(4)5/h2-5,10,18,20H,6-9H2,1H3;2-4,10,13H,5-6H2,1H3;2-3H2,1H3;2H2,1H3,(H,4,5)
InChIKeyIABZOIMTNFARDP-UHFFFAOYSA-N
MW614.70 g/mol
LogP6.08
Rot. Bonds7

About 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-methylazetidin-3-amine;1-fluoropropane;propanoic acid

2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-methylazetidin-3-amine;1-fluoropropane;propanoic acid (PubChem CID 153378627) has the molecular formula C31H43F5N4O3 and a molecular weight of 614.70 g/mol. Its IUPAC name is 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-methylazetidin-3-amine;1-fluoropropane;propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-methylazetidin-3-amine;1-fluoropropane;propanoic acid
PubChem CID153378627
Molecular FormulaC31H43F5N4O3
Molecular Weight614.70 g/mol
Exact Mass614.33
IUPAC Name2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-methylazetidin-3-amine;1-fluoropropane;propanoic acid
SMILESCC1Cc2c([nH]c3ccccc23)CN1CC(F)(F)CO.CCC(=O)O.CCCF.CN1CC(Nc2cc(F)cc(F)c2)C1
InChIInChI=1S/C15H18F2N2O.C10H12F2N2.C3H7F.C3H6O2/c1-10-6-12-11-4-2-3-5-13(11)18-14(12)7-19(10)8-15(16,17)9-20;1-14-5-10(6-14)13-9-3-7(11)2-8(12)4-9;1-2-3-4;1-2-3(4)5/h2-5,10,18,20H,6-9H2,1H3;2-4,10,13H,5-6H2,1H3;2-3H2,1H3;2H2,1H3,(H,4,5)
InChIKeyIABZOIMTNFARDP-UHFFFAOYSA-N
XLogP6.08
TPSA91.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-methylazetidin-3-amine;1-fluoropropane;propanoic acid?
The IUPAC name of 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-methylazetidin-3-amine;1-fluoropropane;propanoic acid (CID 153378627) is 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-methylazetidin-3-amine;1-fluoropropane;propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-methylazetidin-3-amine;1-fluoropropane;propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-methylazetidin-3-amine;1-fluoropropane;propanoic acid is CC1Cc2c([nH]c3ccccc23)CN1CC(F)(F)CO.CCC(=O)O.CCCF.CN1CC(Nc2cc(F)cc(F)c2)C1.
What is the InChIKey of 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-methylazetidin-3-amine;1-fluoropropane;propanoic acid?
The InChIKey is IABZOIMTNFARDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O.C10H12F2N2.C3H7F.C3H6O2/c1-10-6-12-11-4-2-3-5-13(11)18-14(12)7-19(10)8-15(16,17)9-20;1-14-5-10(6-14)13-9-3-7(11)2-8(12)4-9;1-2-3-4;1-2-3(4)5/h2-5,10,18,20H,6-9H2,1H3;2-4,10,13H,5-6H2,1H3;2-3H2,1H3;2H2,1H3,(H,4,5).
What are the key properties of 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-methylazetidin-3-amine;1-fluoropropane;propanoic acid?
2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-methylazetidin-3-amine;1-fluoropropane;propanoic acid has a molecular weight of 614.70 g/mol, XLogP of 6.08, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-methylazetidin-3-amine;1-fluoropropane;propanoic acid is sourced from PubChem (CID 153378627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).