ethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate

C33H27F3N4O3 — CID 59726462

IUPACethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccc(Nc3ccc4[nH]c(C(=O)OCC)cc4c3)cc2)n(Cc2ccc(C)cc2C)c1=O
InChIInChI=1S/C33H27F3N4O3/c1-5-43-32(42)28-16-23-15-25(12-13-27(23)39-28)38-24-10-8-21(9-11-24)29-17-26(33(34,35)36)30(37-4)31(41)40(29)18-22-7-6-19(2)14-20(22)3/h6-17,38-39H,5,18H2,1-3H3
InChIKeyDBOWLRAJMCOHDW-UHFFFAOYSA-N
MW584.60 g/mol
LogP8.15
Rot. Bonds7

About ethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate

ethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate (PubChem CID 59726462) has the molecular formula C33H27F3N4O3 and a molecular weight of 584.60 g/mol. Its IUPAC name is ethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate
PubChem CID59726462
Molecular FormulaC33H27F3N4O3
Molecular Weight584.60 g/mol
Exact Mass584.20
IUPAC Nameethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccc(Nc3ccc4[nH]c(C(=O)OCC)cc4c3)cc2)n(Cc2ccc(C)cc2C)c1=O
InChIInChI=1S/C33H27F3N4O3/c1-5-43-32(42)28-16-23-15-25(12-13-27(23)39-28)38-24-10-8-21(9-11-24)29-17-26(33(34,35)36)30(37-4)31(41)40(29)18-22-7-6-19(2)14-20(22)3/h6-17,38-39H,5,18H2,1-3H3
InChIKeyDBOWLRAJMCOHDW-UHFFFAOYSA-N
XLogP8.15
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze ethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate with MolForge

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Related Compounds

ethyl 6-[5-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate
CID 59726370
ethyl 6-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]phenyl]-1H-indole-2-carboxylate
CID 59726646
1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one
CID 59099001
1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099316
6-[4-(3-aminophenoxy)phenyl]-1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one
CID 59726333
3-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-methylbenzamide
CID 88910371
1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-[4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]-4-(trifluoromethyl)pyridin-2-one
CID 59099397
1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67340602
6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-1H-indole-2-carboxylic acid
CID 69233960
1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile;N-methylmethanamine
CID 143213595
1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 143213596
3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one
CID 59099149

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate (CID 59726462) is ethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate is [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccc(Nc3ccc4[nH]c(C(=O)OCC)cc4c3)cc2)n(Cc2ccc(C)cc2C)c1=O.
What is the InChIKey of ethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate?
The InChIKey is DBOWLRAJMCOHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N4O3/c1-5-43-32(42)28-16-23-15-25(12-13-27(23)39-28)38-24-10-8-21(9-11-24)29-17-26(33(34,35)36)30(37-4)31(41)40(29)18-22-7-6-19(2)14-20(22)3/h6-17,38-39H,5,18H2,1-3H3.
What are the key properties of ethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate?
ethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate has a molecular weight of 584.60 g/mol, XLogP of 8.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate is sourced from PubChem (CID 59726462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).