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

C31H24F3N3O3S — CID 69233258

IUPACethyl 6-[5-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(-c3ccc(-c4cc(C(F)(F)F)c(C#N)c(=O)n4Cc4ccc(C)cc4C)s3)cc2[nH]1
InChIInChI=1S/C31H24F3N3O3S/c1-4-40-30(39)25-12-19-7-8-20(13-24(19)36-25)27-9-10-28(41-27)26-14-23(31(32,33)34)22(15-35)29(38)37(26)16-21-6-5-17(2)11-18(21)3/h5-14,36H,4,16H2,1-3H3
InChIKeyQKVPLCFAFXKEFV-UHFFFAOYSA-N
MW575.61 g/mol
LogP7.46
Rot. Bonds6

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

ethyl 6-[5-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate (PubChem CID 69233258) has the molecular formula C31H24F3N3O3S and a molecular weight of 575.61 g/mol. Its IUPAC name is ethyl 6-[5-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[5-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate
PubChem CID69233258
Molecular FormulaC31H24F3N3O3S
Molecular Weight575.61 g/mol
Exact Mass575.15
IUPAC Nameethyl 6-[5-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(-c3ccc(-c4cc(C(F)(F)F)c(C#N)c(=O)n4Cc4ccc(C)cc4C)s3)cc2[nH]1
InChIInChI=1S/C31H24F3N3O3S/c1-4-40-30(39)25-12-19-7-8-20(13-24(19)36-25)27-9-10-28(41-27)26-14-23(31(32,33)34)22(15-35)29(38)37(26)16-21-6-5-17(2)11-18(21)3/h5-14,36H,4,16H2,1-3H3
InChIKeyQKVPLCFAFXKEFV-UHFFFAOYSA-N
XLogP7.46
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[5-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-[5-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate (CID 69233258) is ethyl 6-[5-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-[5-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-[5-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2ccc(-c3ccc(-c4cc(C(F)(F)F)c(C#N)c(=O)n4Cc4ccc(C)cc4C)s3)cc2[nH]1.
What is the InChIKey of ethyl 6-[5-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate?
The InChIKey is QKVPLCFAFXKEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N3O3S/c1-4-40-30(39)25-12-19-7-8-20(13-24(19)36-25)27-9-10-28(41-27)26-14-23(31(32,33)34)22(15-35)29(38)37(26)16-21-6-5-17(2)11-18(21)3/h5-14,36H,4,16H2,1-3H3.
What are the key properties of ethyl 6-[5-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate?
ethyl 6-[5-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate has a molecular weight of 575.61 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[5-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 69233258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).