3-[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]benzoic acid

C29H27F3N2O2 — CID 135230966

IUPAC3-[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]benzoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3cccc(C(=O)O)c3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C29H27F3N2O2/c1-16-11-21-20-9-4-5-10-24(20)33-26(21)27(34(16)15-29(2,3)32)25-22(30)13-19(14-23(25)31)17-7-6-8-18(12-17)28(35)36/h4-10,12-14,16,27,33H,11,15H2,1-3H3,(H,35,36)/t16-,27-/m1/s1
InChIKeyIZELFNWCCWYGRX-CHAGWJKLSA-N
MW492.54 g/mol
LogP6.90
Rot. Bonds5

About 3-[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]benzoic acid

3-[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]benzoic acid (PubChem CID 135230966) has the molecular formula C29H27F3N2O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 3-[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]benzoic acid.

Molecular Properties

Compound Name3-[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]benzoic acid
PubChem CID135230966
Molecular FormulaC29H27F3N2O2
Molecular Weight492.54 g/mol
Exact Mass492.20
IUPAC Name3-[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]benzoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3cccc(C(=O)O)c3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C29H27F3N2O2/c1-16-11-21-20-9-4-5-10-24(20)33-26(21)27(34(16)15-29(2,3)32)25-22(30)13-19(14-23(25)31)17-7-6-8-18(12-17)28(35)36/h4-10,12-14,16,27,33H,11,15H2,1-3H3,(H,35,36)/t16-,27-/m1/s1
InChIKeyIZELFNWCCWYGRX-CHAGWJKLSA-N
XLogP6.90
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-[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]benzoic acid?
The IUPAC name of 3-[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]benzoic acid (CID 135230966) is 3-[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]benzoic acid.
What is the SMILES notation for 3-[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]benzoic acid?
The canonical SMILES for 3-[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]benzoic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3cccc(C(=O)O)c3)cc2F)N1CC(C)(C)F.
What is the InChIKey of 3-[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]benzoic acid?
The InChIKey is IZELFNWCCWYGRX-CHAGWJKLSA-N. The full InChI is InChI=1S/C29H27F3N2O2/c1-16-11-21-20-9-4-5-10-24(20)33-26(21)27(34(16)15-29(2,3)32)25-22(30)13-19(14-23(25)31)17-7-6-8-18(12-17)28(35)36/h4-10,12-14,16,27,33H,11,15H2,1-3H3,(H,35,36)/t16-,27-/m1/s1.
What are the key properties of 3-[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]benzoic acid?
3-[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]benzoic acid has a molecular weight of 492.54 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]benzoic acid is sourced from PubChem (CID 135230966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).