(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C28H33F4N3O — CID 130330715

IUPAC(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCCCC3)cc2F)N1CC(C)(F)F
InChIInChI=1S/C28H33F4N3O/c1-18-14-21-20-8-4-5-9-24(20)33-26(21)27(35(18)17-28(2,31)32)25-22(29)15-19(16-23(25)30)36-13-12-34-10-6-3-7-11-34/h4-5,8-9,15-16,18,27,33H,3,6-7,10-14,17H2,1-2H3/t18-,27-/m1/s1
InChIKeyYGHINLUFRQLKGW-DNOBIOAJSA-N
MW503.58 g/mol
LogP6.30
Rot. Bonds7

About (1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 130330715) has the molecular formula C28H33F4N3O and a molecular weight of 503.58 g/mol. Its IUPAC name is (1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID130330715
Molecular FormulaC28H33F4N3O
Molecular Weight503.58 g/mol
Exact Mass503.26
IUPAC Name(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCCCC3)cc2F)N1CC(C)(F)F
InChIInChI=1S/C28H33F4N3O/c1-18-14-21-20-8-4-5-9-24(20)33-26(21)27(35(18)17-28(2,31)32)25-22(29)15-19(16-23(25)30)36-13-12-34-10-6-3-7-11-34/h4-5,8-9,15-16,18,27,33H,3,6-7,10-14,17H2,1-2H3/t18-,27-/m1/s1
InChIKeyYGHINLUFRQLKGW-DNOBIOAJSA-N
XLogP6.30
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 130330715) is (1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-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-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCCCC3)cc2F)N1CC(C)(F)F.
What is the InChIKey of (1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is YGHINLUFRQLKGW-DNOBIOAJSA-N. The full InChI is InChI=1S/C28H33F4N3O/c1-18-14-21-20-8-4-5-9-24(20)33-26(21)27(35(18)17-28(2,31)32)25-22(29)15-19(16-23(25)30)36-13-12-34-10-6-3-7-11-34/h4-5,8-9,15-16,18,27,33H,3,6-7,10-14,17H2,1-2H3/t18-,27-/m1/s1.
What are the key properties of (1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 503.58 g/mol, XLogP of 6.30, 7 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-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 130330715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).