(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C27H31F4N3O — CID 130330711

About (1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 130330711) has the molecular formula C27H31F4N3O and a molecular weight of 489.56 g/mol. Its IUPAC name is (1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 130330711
• Molecular Formula: C27H31F4N3O
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.24
• IUPAC Name: (1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCCC3)cc2F)N1CC(C)(F)F
• InChI: InChI=1S/C27H31F4N3O/c1-17-13-20-19-7-3-4-8-23(19)32-25(20)26(34(17)16-27(2,30)31)24-21(28)14-18(15-22(24)29)35-12-11-33-9-5-6-10-33/h3-4,7-8,14-15,17,26,32H,5-6,9-13,16H2,1-2H3/t17-,26-/m1/s1
• InChIKey: STHLKSIISWJDMJ-WGDIFIGCSA-N
• XLogP: 5.91
• TPSA: 31.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	5.91
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)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 130330711) is (1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCCC3)cc2F)N1CC(C)(F)F.

What is the InChIKey of (1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is STHLKSIISWJDMJ-WGDIFIGCSA-N. The full InChI is InChI=1S/C27H31F4N3O/c1-17-13-20-19-7-3-4-8-23(19)32-25(20)26(34(17)16-27(2,30)31)24-21(28)14-18(15-22(24)29)35-12-11-33-9-5-6-10-33/h3-4,7-8,14-15,17,26,32H,5-6,9-13,16H2,1-2H3/t17-,26-/m1/s1.

What are the key properties of (1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 489.56 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 130330711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).