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

C26H20F6N2O4 — CID 146565955

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)C(C#N)=Cc1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(C(=O)O)c12
InChIInChI=1S/C26H20F6N2O4/c1-24(2,3)38-23(37)15(11-33)9-16-13-34(20-6-4-5-19(21(16)20)22(35)36)12-14-7-17(25(27,28)29)10-18(8-14)26(30,31)32/h4-10,13H,12H2,1-3H3,(H,35,36)
InChIKeyKFGTWVZOLVNSAH-UHFFFAOYSA-N
MW538.44 g/mol
LogP6.67
Rot. Bonds5

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

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylic acid (PubChem CID 146565955) has the molecular formula C26H20F6N2O4 and a molecular weight of 538.44 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylic acid
PubChem CID146565955
Molecular FormulaC26H20F6N2O4
Molecular Weight538.44 g/mol
Exact Mass538.13
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)C(C#N)=Cc1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(C(=O)O)c12
InChIInChI=1S/C26H20F6N2O4/c1-24(2,3)38-23(37)15(11-33)9-16-13-34(20-6-4-5-19(21(16)20)22(35)36)12-14-7-17(25(27,28)29)10-18(8-14)26(30,31)32/h4-10,13H,12H2,1-3H3,(H,35,36)
InChIKeyKFGTWVZOLVNSAH-UHFFFAOYSA-N
XLogP6.67
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.44
LogP ≤ 56.67
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylic acid?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylic acid (CID 146565955) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylic acid.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylic acid?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylic acid is CC(C)(C)OC(=O)C(C#N)=Cc1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(C(=O)O)c12.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylic acid?
The InChIKey is KFGTWVZOLVNSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N2O4/c1-24(2,3)38-23(37)15(11-33)9-16-13-34(20-6-4-5-19(21(16)20)22(35)36)12-14-7-17(25(27,28)29)10-18(8-14)26(30,31)32/h4-10,13H,12H2,1-3H3,(H,35,36).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylic acid?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylic acid has a molecular weight of 538.44 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-4-carboxylic acid is sourced from PubChem (CID 146565955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).