N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine

C27H32F5N3O2 — CID 134192607

About N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine

N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine (PubChem CID 134192607) has the molecular formula C27H32F5N3O2 and a molecular weight of 525.56 g/mol. Its IUPAC name is N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine
• PubChem CID: 134192607
• Molecular Formula: C27H32F5N3O2
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.24
• IUPAC Name: N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine
• SMILES: COCC(F)(F)CN1[C@H](c2c(F)cc(OCCNCCCF)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
• InChI: InChI=1S/C27H32F5N3O2/c1-17-12-20-19-6-3-4-7-23(19)34-25(20)26(35(17)15-27(31,32)16-36-2)24-21(29)13-18(14-22(24)30)37-11-10-33-9-5-8-28/h3-4,6-7,13-14,17,26,33-34H,5,8-12,15-16H2,1-2H3/t17-,26-/m1/s1
• InChIKey: JDZXVHSNKVLNKQ-WGDIFIGCSA-N
• XLogP: 5.39
• TPSA: 49.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine?

The IUPAC name of N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine (CID 134192607) is N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine.

What is the SMILES notation for N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine?

The canonical SMILES for N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine is COCC(F)(F)CN1[C@H](c2c(F)cc(OCCNCCCF)cc2F)c2[nH]c3ccccc3c2C[C@H]1C.

What is the InChIKey of N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine?

The InChIKey is JDZXVHSNKVLNKQ-WGDIFIGCSA-N. The full InChI is InChI=1S/C27H32F5N3O2/c1-17-12-20-19-6-3-4-7-23(19)34-25(20)26(35(17)15-27(31,32)16-36-2)24-21(29)13-18(14-22(24)30)37-11-10-33-9-5-8-28/h3-4,6-7,13-14,17,26,33-34H,5,8-12,15-16H2,1-2H3/t17-,26-/m1/s1.

What are the key properties of N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine?

N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine has a molecular weight of 525.56 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 134192607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).