(1R,3R)-1-[2,6-difluoro-4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C29H35F4N3O — CID 121410685

IUPAC(1R,3R)-1-[2,6-difluoro-4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC[C@@H](CF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C29H35F4N3O/c1-18-12-22-21-6-4-5-7-25(21)34-27(22)28(36(18)17-29(2,3)33)26-23(31)13-20(14-24(26)32)37-11-10-35-9-8-19(15-30)16-35/h4-7,13-14,18-19,28,34H,8-12,15-17H2,1-3H3/t18-,19+,28-/m1/s1
InChIKeySARBAHGRUSQAGP-FSQFJQELSA-N
MW517.61 g/mol
LogP6.20
Rot. Bonds8

About (1R,3R)-1-[2,6-difluoro-4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[2,6-difluoro-4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 121410685) has the molecular formula C29H35F4N3O and a molecular weight of 517.61 g/mol. Its IUPAC name is (1R,3R)-1-[2,6-difluoro-4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-[2,6-difluoro-4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID121410685
Molecular FormulaC29H35F4N3O
Molecular Weight517.61 g/mol
Exact Mass517.27
IUPAC Name(1R,3R)-1-[2,6-difluoro-4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC[C@@H](CF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C29H35F4N3O/c1-18-12-22-21-6-4-5-7-25(21)34-27(22)28(36(18)17-29(2,3)33)26-23(31)13-20(14-24(26)32)37-11-10-35-9-8-19(15-30)16-35/h4-7,13-14,18-19,28,34H,8-12,15-17H2,1-3H3/t18-,19+,28-/m1/s1
InChIKeySARBAHGRUSQAGP-FSQFJQELSA-N
XLogP6.20
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3R)-1-[2,6-difluoro-4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole 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 (1R,3R)-1-[2,6-difluoro-4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-[2,6-difluoro-4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 121410685) is (1R,3R)-1-[2,6-difluoro-4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-[2,6-difluoro-4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-[2,6-difluoro-4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC[C@@H](CF)C3)cc2F)N1CC(C)(C)F.
What is the InChIKey of (1R,3R)-1-[2,6-difluoro-4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is SARBAHGRUSQAGP-FSQFJQELSA-N. The full InChI is InChI=1S/C29H35F4N3O/c1-18-12-22-21-6-4-5-7-25(21)34-27(22)28(36(18)17-29(2,3)33)26-23(31)13-20(14-24(26)32)37-11-10-35-9-8-19(15-30)16-35/h4-7,13-14,18-19,28,34H,8-12,15-17H2,1-3H3/t18-,19+,28-/m1/s1.
What are the key properties of (1R,3R)-1-[2,6-difluoro-4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R,3R)-1-[2,6-difluoro-4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 517.61 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-[2,6-difluoro-4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 121410685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).