methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylate

C27H22F6N2O4 — CID 150576200

IUPACmethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(/C=C(\C#N)C(=O)OC(C)(C)C)cn2Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22F6N2O4/c1-25(2,3)39-23(36)16(12-34)10-17-14-35(21-7-5-6-20(22(17)21)24(37)38-4)13-15-8-18(26(28,29)30)11-19(9-15)27(31,32)33/h5-11,14H,13H2,1-4H3/b16-10+
InChIKeyIMWGLBAIKSWLTE-MHWRWJLKSA-N
MW552.47 g/mol
LogP6.76
Rot. Bonds5

About methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylate

methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylate (PubChem CID 150576200) has the molecular formula C27H22F6N2O4 and a molecular weight of 552.47 g/mol. Its IUPAC name is methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylate
PubChem CID150576200
Molecular FormulaC27H22F6N2O4
Molecular Weight552.47 g/mol
Exact Mass552.15
IUPAC Namemethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(/C=C(\C#N)C(=O)OC(C)(C)C)cn2Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22F6N2O4/c1-25(2,3)39-23(36)16(12-34)10-17-14-35(21-7-5-6-20(22(17)21)24(37)38-4)13-15-8-18(26(28,29)30)11-19(9-15)27(31,32)33/h5-11,14H,13H2,1-4H3/b16-10+
InChIKeyIMWGLBAIKSWLTE-MHWRWJLKSA-N
XLogP6.76
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.47
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylate 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 methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylate?
The IUPAC name of methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylate (CID 150576200) is methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylate.
What is the SMILES notation for methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylate?
The canonical SMILES for methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylate is COC(=O)c1cccc2c1c(/C=C(\C#N)C(=O)OC(C)(C)C)cn2Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylate?
The InChIKey is IMWGLBAIKSWLTE-MHWRWJLKSA-N. The full InChI is InChI=1S/C27H22F6N2O4/c1-25(2,3)39-23(36)16(12-34)10-17-14-35(21-7-5-6-20(22(17)21)24(37)38-4)13-15-8-18(26(28,29)30)11-19(9-15)27(31,32)33/h5-11,14H,13H2,1-4H3/b16-10+.
What are the key properties of methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylate?
methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylate has a molecular weight of 552.47 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylate is sourced from PubChem (CID 150576200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).