3-[3-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid

C28H33F2NO3 — CID 86594129

IUPAC3-[3-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)c1ccc2[nH]cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)c2c1
InChIInChI=1S/C28H33F2NO3/c1-16(10-25(32)33)17-8-9-23-19(11-17)21(14-31-23)20-12-18(27(2,3)4)13-22(28(5,6)7)26(20)34-15-24(29)30/h8-14,24,31H,15H2,1-7H3,(H,32,33)
InChIKeyPOAAIJQVWHRDMG-UHFFFAOYSA-N
MW469.57 g/mol
LogP7.56
Rot. Bonds6

About 3-[3-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid

3-[3-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid (PubChem CID 86594129) has the molecular formula C28H33F2NO3 and a molecular weight of 469.57 g/mol. Its IUPAC name is 3-[3-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-[3-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid
PubChem CID86594129
Molecular FormulaC28H33F2NO3
Molecular Weight469.57 g/mol
Exact Mass469.24
IUPAC Name3-[3-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)c1ccc2[nH]cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)c2c1
InChIInChI=1S/C28H33F2NO3/c1-16(10-25(32)33)17-8-9-23-19(11-17)21(14-31-23)20-12-18(27(2,3)4)13-22(28(5,6)7)26(20)34-15-24(29)30/h8-14,24,31H,15H2,1-7H3,(H,32,33)
InChIKeyPOAAIJQVWHRDMG-UHFFFAOYSA-N
XLogP7.56
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid?
The IUPAC name of 3-[3-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid (CID 86594129) is 3-[3-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid.
What is the SMILES notation for 3-[3-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid?
The canonical SMILES for 3-[3-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid is CC(=CC(=O)O)c1ccc2[nH]cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)c2c1.
What is the InChIKey of 3-[3-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid?
The InChIKey is POAAIJQVWHRDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2NO3/c1-16(10-25(32)33)17-8-9-23-19(11-17)21(14-31-23)20-12-18(27(2,3)4)13-22(28(5,6)7)26(20)34-15-24(29)30/h8-14,24,31H,15H2,1-7H3,(H,32,33).
What are the key properties of 3-[3-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid?
3-[3-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid has a molecular weight of 469.57 g/mol, XLogP of 7.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid is sourced from PubChem (CID 86594129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).