2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-azaspiro[3.3]heptane-6-carboxylic acid

C29H32F3N3O2 — CID 166629505

IUPAC2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC4(CC(C(=O)O)C4)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C29H32F3N3O2/c1-16-8-20-19-6-4-5-7-23(19)33-25(20)26(35(16)13-28(2,3)32)24-21(30)9-18(10-22(24)31)34-14-29(15-34)11-17(12-29)27(36)37/h4-7,9-10,16-17,26,33H,8,11-15H2,1-3H3,(H,36,37)/t16-,26-/m1/s1
InChIKeyZEUZRHUOQOIYHE-AKJBCIBTSA-N
MW511.59 g/mol
LogP5.83
Rot. Bonds5

About 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-azaspiro[3.3]heptane-6-carboxylic acid

2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-azaspiro[3.3]heptane-6-carboxylic acid (PubChem CID 166629505) has the molecular formula C29H32F3N3O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-azaspiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
PubChem CID166629505
Molecular FormulaC29H32F3N3O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC4(CC(C(=O)O)C4)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C29H32F3N3O2/c1-16-8-20-19-6-4-5-7-23(19)33-25(20)26(35(16)13-28(2,3)32)24-21(30)9-18(10-22(24)31)34-14-29(15-34)11-17(12-29)27(36)37/h4-7,9-10,16-17,26,33H,8,11-15H2,1-3H3,(H,36,37)/t16-,26-/m1/s1
InChIKeyZEUZRHUOQOIYHE-AKJBCIBTSA-N
XLogP5.83
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-azaspiro[3.3]heptane-6-carboxylic acid (CID 166629505) is 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-azaspiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-azaspiro[3.3]heptane-6-carboxylic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC4(CC(C(=O)O)C4)C3)cc2F)N1CC(C)(C)F.
What is the InChIKey of 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
The InChIKey is ZEUZRHUOQOIYHE-AKJBCIBTSA-N. The full InChI is InChI=1S/C29H32F3N3O2/c1-16-8-20-19-6-4-5-7-23(19)33-25(20)26(35(16)13-28(2,3)32)24-21(30)9-18(10-22(24)31)34-14-29(15-34)11-17(12-29)27(36)37/h4-7,9-10,16-17,26,33H,8,11-15H2,1-3H3,(H,36,37)/t16-,26-/m1/s1.
What are the key properties of 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-azaspiro[3.3]heptane-6-carboxylic acid has a molecular weight of 511.59 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-azaspiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 166629505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).