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

C26H30F5N3O2 — CID 135277137

IUPAC3-[(1R,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)ccc(OCCNCCCF)c2F)N1CC(F)(F)CO
InChIInChI=1S/C26H30F5N3O2/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(28)7-8-21(23(22)29)36-12-11-32-10-4-9-27/h2-3,5-8,16,25,32-33,35H,4,9-15H2,1H3/t16-,25-/m1/s1
InChIKeyMULLTNVDYCQIAT-PUAOIOHZSA-N
MW511.54 g/mol
LogP4.74
Rot. Bonds11

About 3-[(1R,3R)-1-[2,6-difluoro-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-[2,6-difluoro-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 135277137) has the molecular formula C26H30F5N3O2 and a molecular weight of 511.54 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[2,6-difluoro-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 Name3-[(1R,3R)-1-[2,6-difluoro-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 CID135277137
Molecular FormulaC26H30F5N3O2
Molecular Weight511.54 g/mol
Exact Mass511.23
IUPAC Name3-[(1R,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)ccc(OCCNCCCF)c2F)N1CC(F)(F)CO
InChIInChI=1S/C26H30F5N3O2/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(28)7-8-21(23(22)29)36-12-11-32-10-4-9-27/h2-3,5-8,16,25,32-33,35H,4,9-15H2,1H3/t16-,25-/m1/s1
InChIKeyMULLTNVDYCQIAT-PUAOIOHZSA-N
XLogP4.74
TPSA60.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1R,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-1-[2,6-difluoro-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-[2,6-difluoro-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 135277137) is 3-[(1R,3R)-1-[2,6-difluoro-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-[2,6-difluoro-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-[2,6-difluoro-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)c2F)N1CC(F)(F)CO.
What is the InChIKey of 3-[(1R,3R)-1-[2,6-difluoro-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 MULLTNVDYCQIAT-PUAOIOHZSA-N. The full InChI is InChI=1S/C26H30F5N3O2/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(28)7-8-21(23(22)29)36-12-11-32-10-4-9-27/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-[2,6-difluoro-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-[2,6-difluoro-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 511.54 g/mol, XLogP of 4.74, 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-[2,6-difluoro-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 135277137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).