(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-3-yl]-2-cyanoprop-2-enoic acid

C22H16F6N2O2 — CID 162610500

IUPAC(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-3-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\C1CN(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21)C(=O)O
InChIInChI=1S/C22H16F6N2O2/c23-21(24,25)16-7-13(8-17(10-16)22(26,27)28)5-6-30-12-15(9-14(11-29)20(31)32)18-3-1-2-4-19(18)30/h1-4,7-10,15H,5-6,12H2,(H,31,32)/b14-9+
InChIKeyDAPREBHVBNLHCL-NTEUORMPSA-N
MW454.37 g/mol
LogP5.41
Rot. Bonds5

About (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-3-yl]-2-cyanoprop-2-enoic acid

(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-3-yl]-2-cyanoprop-2-enoic acid (PubChem CID 162610500) has the molecular formula C22H16F6N2O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-3-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-3-yl]-2-cyanoprop-2-enoic acid
PubChem CID162610500
Molecular FormulaC22H16F6N2O2
Molecular Weight454.37 g/mol
Exact Mass454.11
IUPAC Name(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-3-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\C1CN(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21)C(=O)O
InChIInChI=1S/C22H16F6N2O2/c23-21(24,25)16-7-13(8-17(10-16)22(26,27)28)5-6-30-12-15(9-14(11-29)20(31)32)18-3-1-2-4-19(18)30/h1-4,7-10,15H,5-6,12H2,(H,31,32)/b14-9+
InChIKeyDAPREBHVBNLHCL-NTEUORMPSA-N
XLogP5.41
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-3-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-3-yl]-2-cyanoprop-2-enoic acid (CID 162610500) is (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-3-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-3-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-3-yl]-2-cyanoprop-2-enoic acid is N#C/C(=C\C1CN(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21)C(=O)O.
What is the InChIKey of (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-3-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is DAPREBHVBNLHCL-NTEUORMPSA-N. The full InChI is InChI=1S/C22H16F6N2O2/c23-21(24,25)16-7-13(8-17(10-16)22(26,27)28)5-6-30-12-15(9-14(11-29)20(31)32)18-3-1-2-4-19(18)30/h1-4,7-10,15H,5-6,12H2,(H,31,32)/b14-9+.
What are the key properties of (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-3-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-3-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 454.37 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-3-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 162610500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).