3-[(1R,3R)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

C26H30ClF4N3O2 — CID 135263219

About 3-[(1R,3R)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

3-[(1R,3R)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 135263219) has the molecular formula C26H30ClF4N3O2 and a molecular weight of 527.99 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]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,3R)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
• PubChem CID: 135263219
• Molecular Formula: C26H30ClF4N3O2
• Molecular Weight: 527.99 g/mol
• Exact Mass: 527.20
• IUPAC Name: 3-[(1R,3R)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)ccc(OCCNCCCF)c2Cl)N1CC(F)(F)CO
• InChI: InChI=1S/C26H30ClF4N3O2/c1-16-13-18-17-5-2-3-6-20(17)33-24(18)25(34(16)14-26(30,31)15-35)22-19(29)7-8-21(23(22)27)36-12-11-32-10-4-9-28/h2-3,5-8,16,25,32-33,35H,4,9-15H2,1H3/t16-,25-/m1/s1
• InChIKey: VIFIJKQSOSJVSI-PUAOIOHZSA-N
• XLogP: 5.25
• TPSA: 60.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.99
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
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 3-[(1R,3R)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]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,3R)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 135263219) is 3-[(1R,3R)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]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,3R)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]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,3R)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)ccc(OCCNCCCF)c2Cl)N1CC(F)(F)CO.

What is the InChIKey of 3-[(1R,3R)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

The InChIKey is VIFIJKQSOSJVSI-PUAOIOHZSA-N. The full InChI is InChI=1S/C26H30ClF4N3O2/c1-16-13-18-17-5-2-3-6-20(17)33-24(18)25(34(16)14-26(30,31)15-35)22-19(29)7-8-21(23(22)27)36-12-11-32-10-4-9-28/h2-3,5-8,16,25,32-33,35H,4,9-15H2,1H3/t16-,25-/m1/s1.

What are the key properties of 3-[(1R,3R)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

3-[(1R,3R)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 527.99 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3R)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 135263219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).