(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid

C23H17F3N2O4 — CID 161300634

IUPAC(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
SMILESCOC(=O)c1cccc2c1c(/C=C(\C#N)C(=O)O)cn2Cc1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N2O4/c1-13-6-14(8-17(7-13)23(24,25)26)11-28-12-16(9-15(10-27)21(29)30)20-18(22(31)32-2)4-3-5-19(20)28/h3-9,12H,11H2,1-2H3,(H,29,30)/b15-9+
InChIKeyVLDISIBREVRXQT-OQLLNIDSSA-N
MW442.39 g/mol
LogP4.80
Rot. Bonds5

About (E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid

(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid (PubChem CID 161300634) has the molecular formula C23H17F3N2O4 and a molecular weight of 442.39 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
PubChem CID161300634
Molecular FormulaC23H17F3N2O4
Molecular Weight442.39 g/mol
Exact Mass442.11
IUPAC Name(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
SMILESCOC(=O)c1cccc2c1c(/C=C(\C#N)C(=O)O)cn2Cc1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N2O4/c1-13-6-14(8-17(7-13)23(24,25)26)11-28-12-16(9-15(10-27)21(29)30)20-18(22(31)32-2)4-3-5-19(20)28/h3-9,12H,11H2,1-2H3,(H,29,30)/b15-9+
InChIKeyVLDISIBREVRXQT-OQLLNIDSSA-N
XLogP4.80
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid (CID 161300634) is (E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid is COC(=O)c1cccc2c1c(/C=C(\C#N)C(=O)O)cn2Cc1cc(C)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid?
The InChIKey is VLDISIBREVRXQT-OQLLNIDSSA-N. The full InChI is InChI=1S/C23H17F3N2O4/c1-13-6-14(8-17(7-13)23(24,25)26)11-28-12-16(9-15(10-27)21(29)30)20-18(22(31)32-2)4-3-5-19(20)28/h3-9,12H,11H2,1-2H3,(H,29,30)/b15-9+.
What are the key properties of (E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid?
(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid has a molecular weight of 442.39 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 161300634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).