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

C31H27N3O3S — CID 59726370

IUPACethyl 6-[5-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate
SMILES[C-]#[N+]c1c(C)cc(-c2ccc(-c3ccc4cc(C(=O)OCC)[nH]c4c3)s2)n(Cc2ccc(C)cc2C)c1=O
InChIInChI=1S/C31H27N3O3S/c1-6-37-31(36)25-15-21-9-10-22(16-24(21)33-25)27-11-12-28(38-27)26-14-20(4)29(32-5)30(35)34(26)17-23-8-7-18(2)13-19(23)3/h7-16,33H,6,17H2,1-4H3
InChIKeyCNIIMVPOYFSACP-UHFFFAOYSA-N
MW521.64 g/mol
LogP7.43
Rot. Bonds6

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

ethyl 6-[5-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate (PubChem CID 59726370) has the molecular formula C31H27N3O3S and a molecular weight of 521.64 g/mol. Its IUPAC name is ethyl 6-[5-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[5-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate
PubChem CID59726370
Molecular FormulaC31H27N3O3S
Molecular Weight521.64 g/mol
Exact Mass521.18
IUPAC Nameethyl 6-[5-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate
SMILES[C-]#[N+]c1c(C)cc(-c2ccc(-c3ccc4cc(C(=O)OCC)[nH]c4c3)s2)n(Cc2ccc(C)cc2C)c1=O
InChIInChI=1S/C31H27N3O3S/c1-6-37-31(36)25-15-21-9-10-22(16-24(21)33-25)27-11-12-28(38-27)26-14-20(4)29(32-5)30(35)34(26)17-23-8-7-18(2)13-19(23)3/h7-16,33H,6,17H2,1-4H3
InChIKeyCNIIMVPOYFSACP-UHFFFAOYSA-N
XLogP7.43
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl 6-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]phenyl]-1H-indole-2-carboxylate
CID 59726646
ethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate
CID 59726462
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-(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
1-[(2,4-dimethylphenyl)methyl]-6-[3-[2-[ethoxy(hydroxy)methyl]-1H-indol-6-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 143195317
6-[4-(3-aminophenoxy)phenyl]-1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one
CID 59726333
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
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
ethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate
CID 170820894

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[5-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate?
The IUPAC name of 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) is ethyl 6-[5-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-[5-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-[5-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate is [C-]#[N+]c1c(C)cc(-c2ccc(-c3ccc4cc(C(=O)OCC)[nH]c4c3)s2)n(Cc2ccc(C)cc2C)c1=O.
What is the InChIKey of ethyl 6-[5-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate?
The InChIKey is CNIIMVPOYFSACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3S/c1-6-37-31(36)25-15-21-9-10-22(16-24(21)33-25)27-11-12-28(38-27)26-14-20(4)29(32-5)30(35)34(26)17-23-8-7-18(2)13-19(23)3/h7-16,33H,6,17H2,1-4H3.
What are the key properties of ethyl 6-[5-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate?
ethyl 6-[5-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate has a molecular weight of 521.64 g/mol, XLogP of 7.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[5-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-4-methyl-6-oxo-2-pyridinyl]thiophen-2-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 59726370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).