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

C28H32F3NO3 — CID 66899665

IUPAC(Z)-3-[3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1ccc2[nH]cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)(F)F)c2c1
InChIInChI=1S/C28H32F3NO3/c1-16(10-24(33)34)17-8-9-23-19(11-17)21(14-32-23)20-12-18(26(2,3)4)13-22(27(5,6)7)25(20)35-15-28(29,30)31/h8-14,32H,15H2,1-7H3,(H,33,34)/b16-10-
InChIKeyCBOWKQHLFVHWMU-YBEGLDIGSA-N
MW487.56 g/mol
LogP7.86
Rot. Bonds5

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

(Z)-3-[3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid (PubChem CID 66899665) has the molecular formula C28H32F3NO3 and a molecular weight of 487.56 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid
PubChem CID66899665
Molecular FormulaC28H32F3NO3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name(Z)-3-[3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1ccc2[nH]cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)(F)F)c2c1
InChIInChI=1S/C28H32F3NO3/c1-16(10-24(33)34)17-8-9-23-19(11-17)21(14-32-23)20-12-18(26(2,3)4)13-22(27(5,6)7)25(20)35-15-28(29,30)31/h8-14,32H,15H2,1-7H3,(H,33,34)/b16-10-
InChIKeyCBOWKQHLFVHWMU-YBEGLDIGSA-N
XLogP7.86
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 57.86
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 (Z)-3-[3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid?
The IUPAC name of (Z)-3-[3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid (CID 66899665) is (Z)-3-[3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid?
The canonical SMILES for (Z)-3-[3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid is C/C(=C/C(=O)O)c1ccc2[nH]cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)(F)F)c2c1.
What is the InChIKey of (Z)-3-[3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid?
The InChIKey is CBOWKQHLFVHWMU-YBEGLDIGSA-N. The full InChI is InChI=1S/C28H32F3NO3/c1-16(10-24(33)34)17-8-9-23-19(11-17)21(14-32-23)20-12-18(26(2,3)4)13-22(27(5,6)7)25(20)35-15-28(29,30)31/h8-14,32H,15H2,1-7H3,(H,33,34)/b16-10-.
What are the key properties of (Z)-3-[3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid?
(Z)-3-[3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid has a molecular weight of 487.56 g/mol, XLogP of 7.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid is sourced from PubChem (CID 66899665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).