(1R,3R)-1-[2,6-difluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;molecular hydrogen

C31H45F2N3O — CID 168892170

About (1R,3R)-1-[2,6-difluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;molecular hydrogen

(1R,3R)-1-[2,6-difluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;molecular hydrogen (PubChem CID 168892170) has the molecular formula C31H45F2N3O and a molecular weight of 513.72 g/mol. Its IUPAC name is (1R,3R)-1-[2,6-difluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: (1R,3R)-1-[2,6-difluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;molecular hydrogen
• PubChem CID: 168892170
• Molecular Formula: C31H45F2N3O
• Molecular Weight: 513.72 g/mol
• Exact Mass: 513.35
• IUPAC Name: (1R,3R)-1-[2,6-difluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;molecular hydrogen
• SMILES: CC.CCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)C)c(F)c2)C1.[H][H]
• InChI: InChI=1S/C29H37F2N3O.C2H6.H2/c1-6-11-33-15-20(16-33)35-19-13-23(30)26(24(31)14-19)28-27-22(21-9-7-8-10-25(21)32-27)12-18(2)34(28)17-29(3,4)5;1-2;/h7-10,13-14,18,20,28,32H,6,11-12,15-17H2,1-5H3;1-2H3;1H/t18-,28-;;/m1../s1
• InChIKey: ILBFYRUPLIVKSQ-LJCLTATASA-N
• XLogP: 7.57
• TPSA: 31.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.72
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[2,6-difluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;molecular hydrogen?

The IUPAC name of (1R,3R)-1-[2,6-difluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;molecular hydrogen (CID 168892170) is (1R,3R)-1-[2,6-difluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;molecular hydrogen.

What is the SMILES notation for (1R,3R)-1-[2,6-difluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;molecular hydrogen?

The canonical SMILES for (1R,3R)-1-[2,6-difluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;molecular hydrogen is CC.CCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)C)c(F)c2)C1.[H][H].

What is the InChIKey of (1R,3R)-1-[2,6-difluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;molecular hydrogen?

The InChIKey is ILBFYRUPLIVKSQ-LJCLTATASA-N. The full InChI is InChI=1S/C29H37F2N3O.C2H6.H2/c1-6-11-33-15-20(16-33)35-19-13-23(30)26(24(31)14-19)28-27-22(21-9-7-8-10-25(21)32-27)12-18(2)34(28)17-29(3,4)5;1-2;/h7-10,13-14,18,20,28,32H,6,11-12,15-17H2,1-5H3;1-2H3;1H/t18-,28-;;/m1../s1.

What are the key properties of (1R,3R)-1-[2,6-difluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;molecular hydrogen?

(1R,3R)-1-[2,6-difluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;molecular hydrogen has a molecular weight of 513.72 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-1-[2,6-difluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;molecular hydrogen is sourced from PubChem (CID 168892170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).