(1S,3R)-2-(2,2-difluoroethyl)-1-[5-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxythiophen-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C25H30F3N3OS — CID 170950777

About (1S,3R)-2-(2,2-difluoroethyl)-1-[5-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxythiophen-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S,3R)-2-(2,2-difluoroethyl)-1-[5-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxythiophen-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 170950777) has the molecular formula C25H30F3N3OS and a molecular weight of 477.60 g/mol. Its IUPAC name is (1S,3R)-2-(2,2-difluoroethyl)-1-[5-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxythiophen-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1S,3R)-2-(2,2-difluoroethyl)-1-[5-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxythiophen-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 170950777
• Molecular Formula: C25H30F3N3OS
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.21
• IUPAC Name: (1S,3R)-2-(2,2-difluoroethyl)-1-[5-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxythiophen-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(O[C@@H]3CCN(CCCF)C3)s2)N1CC(F)F
• InChI: InChI=1S/C25H30F3N3OS/c1-16-13-19-18-5-2-3-6-20(18)29-24(19)25(31(16)15-22(27)28)21-7-8-23(33-21)32-17-9-12-30(14-17)11-4-10-26/h2-3,5-8,16-17,22,25,29H,4,9-15H2,1H3/t16-,17-,25-/m1/s1
• InChIKey: UROBERSLLIVJOB-RYUVBPIJSA-N
• XLogP: 5.64
• TPSA: 31.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-2-(2,2-difluoroethyl)-1-[5-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxythiophen-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1S,3R)-2-(2,2-difluoroethyl)-1-[5-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxythiophen-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 170950777) is (1S,3R)-2-(2,2-difluoroethyl)-1-[5-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxythiophen-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1S,3R)-2-(2,2-difluoroethyl)-1-[5-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxythiophen-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1S,3R)-2-(2,2-difluoroethyl)-1-[5-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxythiophen-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(O[C@@H]3CCN(CCCF)C3)s2)N1CC(F)F.

What is the InChIKey of (1S,3R)-2-(2,2-difluoroethyl)-1-[5-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxythiophen-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is UROBERSLLIVJOB-RYUVBPIJSA-N. The full InChI is InChI=1S/C25H30F3N3OS/c1-16-13-19-18-5-2-3-6-20(18)29-24(19)25(31(16)15-22(27)28)21-7-8-23(33-21)32-17-9-12-30(14-17)11-4-10-26/h2-3,5-8,16-17,22,25,29H,4,9-15H2,1H3/t16-,17-,25-/m1/s1.

What are the key properties of (1S,3R)-2-(2,2-difluoroethyl)-1-[5-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxythiophen-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1S,3R)-2-(2,2-difluoroethyl)-1-[5-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxythiophen-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 477.60 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R)-2-(2,2-difluoroethyl)-1-[5-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxythiophen-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 170950777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).