methyl 1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate

C30H34F5N3O2 — CID 170959911

About methyl 1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate

methyl 1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate (PubChem CID 170959911) has the molecular formula C30H34F5N3O2 and a molecular weight of 563.61 g/mol. Its IUPAC name is methyl 1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate
• PubChem CID: 170959911
• Molecular Formula: C30H34F5N3O2
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.26
• IUPAC Name: methyl 1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate
• SMILES: COC(=O)c1ccc2c3c([nH]c2c1)C(c1c(F)cc(CC2CN(CCCF)C2)cc1F)N(CC(C)(F)F)C(C)C3
• InChI: InChI=1S/C30H34F5N3O2/c1-17-9-22-21-6-5-20(29(39)40-3)13-25(21)36-27(22)28(38(17)16-30(2,34)35)26-23(32)11-18(12-24(26)33)10-19-14-37(15-19)8-4-7-31/h5-6,11-13,17,19,28,36H,4,7-10,14-16H2,1-3H3
• InChIKey: SXPHUKOZGJQTCG-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 48.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	6.06
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 methyl 1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate?

The IUPAC name of methyl 1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate (CID 170959911) is methyl 1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate.

What is the SMILES notation for methyl 1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate?

The canonical SMILES for methyl 1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate is COC(=O)c1ccc2c3c([nH]c2c1)C(c1c(F)cc(CC2CN(CCCF)C2)cc1F)N(CC(C)(F)F)C(C)C3.

What is the InChIKey of methyl 1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate?

The InChIKey is SXPHUKOZGJQTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F5N3O2/c1-17-9-22-21-6-5-20(29(39)40-3)13-25(21)36-27(22)28(38(17)16-30(2,34)35)26-23(32)11-18(12-24(26)33)10-19-14-37(15-19)8-4-7-31/h5-6,11-13,17,19,28,36H,4,7-10,14-16H2,1-3H3.

What are the key properties of methyl 1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate?

methyl 1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate has a molecular weight of 563.61 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate is sourced from PubChem (CID 170959911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).