3-[(1R)-1-[2,6-difluoro-4-[1-[1-(3-fluoropropyl)azetidin-3-yl]ethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

C29H34F5N3O — CID 145418254

About 3-[(1R)-1-[2,6-difluoro-4-[1-[1-(3-fluoropropyl)azetidin-3-yl]ethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

3-[(1R)-1-[2,6-difluoro-4-[1-[1-(3-fluoropropyl)azetidin-3-yl]ethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 145418254) has the molecular formula C29H34F5N3O and a molecular weight of 535.60 g/mol. Its IUPAC name is 3-[(1R)-1-[2,6-difluoro-4-[1-[1-(3-fluoropropyl)azetidin-3-yl]ethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

• Compound Name: 3-[(1R)-1-[2,6-difluoro-4-[1-[1-(3-fluoropropyl)azetidin-3-yl]ethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
• PubChem CID: 145418254
• Molecular Formula: C29H34F5N3O
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.26
• IUPAC Name: 3-[(1R)-1-[2,6-difluoro-4-[1-[1-(3-fluoropropyl)azetidin-3-yl]ethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
• SMILES: CC(c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3CC(C)N2CC(F)(F)CO)c(F)c1)C1CN(CCCF)C1
• InChI: InChI=1S/C29H34F5N3O/c1-17-10-22-21-6-3-4-7-25(21)35-27(22)28(37(17)15-29(33,34)16-38)26-23(31)11-19(12-24(26)32)18(2)20-13-36(14-20)9-5-8-30/h3-4,6-7,11-12,17-18,20,28,35,38H,5,8-10,13-16H2,1-2H3/t17?,18?,28-/m1/s1
• InChIKey: DOOSHOBBBXPZGN-WOLMIXIISA-N
• XLogP: 5.80
• TPSA: 42.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
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 3-[(1R)-1-[2,6-difluoro-4-[1-[1-(3-fluoropropyl)azetidin-3-yl]ethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

The IUPAC name of 3-[(1R)-1-[2,6-difluoro-4-[1-[1-(3-fluoropropyl)azetidin-3-yl]ethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 145418254) is 3-[(1R)-1-[2,6-difluoro-4-[1-[1-(3-fluoropropyl)azetidin-3-yl]ethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

What is the SMILES notation for 3-[(1R)-1-[2,6-difluoro-4-[1-[1-(3-fluoropropyl)azetidin-3-yl]ethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

The canonical SMILES for 3-[(1R)-1-[2,6-difluoro-4-[1-[1-(3-fluoropropyl)azetidin-3-yl]ethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is CC(c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3CC(C)N2CC(F)(F)CO)c(F)c1)C1CN(CCCF)C1.

What is the InChIKey of 3-[(1R)-1-[2,6-difluoro-4-[1-[1-(3-fluoropropyl)azetidin-3-yl]ethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

The InChIKey is DOOSHOBBBXPZGN-WOLMIXIISA-N. The full InChI is InChI=1S/C29H34F5N3O/c1-17-10-22-21-6-3-4-7-25(21)35-27(22)28(37(17)15-29(33,34)16-38)26-23(31)11-19(12-24(26)32)18(2)20-13-36(14-20)9-5-8-30/h3-4,6-7,11-12,17-18,20,28,35,38H,5,8-10,13-16H2,1-2H3/t17?,18?,28-/m1/s1.

What are the key properties of 3-[(1R)-1-[2,6-difluoro-4-[1-[1-(3-fluoropropyl)azetidin-3-yl]ethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

3-[(1R)-1-[2,6-difluoro-4-[1-[1-(3-fluoropropyl)azetidin-3-yl]ethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 535.60 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[2,6-difluoro-4-[1-[1-(3-fluoropropyl)azetidin-3-yl]ethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 145418254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).