(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[5-[3-(3-methylazetidin-1-yl)propyl]thiophen-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C27H36FN3S — CID 170950830

About (1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[5-[3-(3-methylazetidin-1-yl)propyl]thiophen-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[5-[3-(3-methylazetidin-1-yl)propyl]thiophen-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 170950830) has the molecular formula C27H36FN3S and a molecular weight of 453.67 g/mol. Its IUPAC name is (1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[5-[3-(3-methylazetidin-1-yl)propyl]thiophen-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[5-[3-(3-methylazetidin-1-yl)propyl]thiophen-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 170950830
• Molecular Formula: C27H36FN3S
• Molecular Weight: 453.67 g/mol
• Exact Mass: 453.26
• IUPAC Name: (1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[5-[3-(3-methylazetidin-1-yl)propyl]thiophen-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CC1CN(CCCc2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)s2)C1
• InChI: InChI=1S/C27H36FN3S/c1-18-15-30(16-18)13-7-8-20-11-12-24(32-20)26-25-22(21-9-5-6-10-23(21)29-25)14-19(2)31(26)17-27(3,4)28/h5-6,9-12,18-19,26,29H,7-8,13-17H2,1-4H3/t19-,26-/m1/s1
• InChIKey: UGAJJDRANBMAQG-NIYFSFCBSA-N
• XLogP: 6.20
• TPSA: 22.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.67
LogP ≤ 5	6.20
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 (1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[5-[3-(3-methylazetidin-1-yl)propyl]thiophen-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[5-[3-(3-methylazetidin-1-yl)propyl]thiophen-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 170950830) is (1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[5-[3-(3-methylazetidin-1-yl)propyl]thiophen-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[5-[3-(3-methylazetidin-1-yl)propyl]thiophen-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[5-[3-(3-methylazetidin-1-yl)propyl]thiophen-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC1CN(CCCc2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)s2)C1.

What is the InChIKey of (1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[5-[3-(3-methylazetidin-1-yl)propyl]thiophen-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is UGAJJDRANBMAQG-NIYFSFCBSA-N. The full InChI is InChI=1S/C27H36FN3S/c1-18-15-30(16-18)13-7-8-20-11-12-24(32-20)26-25-22(21-9-5-6-10-23(21)29-25)14-19(2)31(26)17-27(3,4)28/h5-6,9-12,18-19,26,29H,7-8,13-17H2,1-4H3/t19-,26-/m1/s1.

What are the key properties of (1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[5-[3-(3-methylazetidin-1-yl)propyl]thiophen-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[5-[3-(3-methylazetidin-1-yl)propyl]thiophen-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 453.67 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[5-[3-(3-methylazetidin-1-yl)propyl]thiophen-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 170950830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).