ethyl 2-[[2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H27Cl2N3O3S — CID 3906574

About ethyl 2-[[2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3906574) has the molecular formula C31H27Cl2N3O3S and a molecular weight of 592.55 g/mol. Its IUPAC name is ethyl 2-[[2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3906574
• Molecular Formula: C31H27Cl2N3O3S
• Molecular Weight: 592.55 g/mol
• Exact Mass: 591.12
• IUPAC Name: ethyl 2-[[2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C#N)=Cc2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)sc2c1CCCC2
• InChI: InChI=1S/C31H27Cl2N3O3S/c1-3-39-31(38)28-23-9-5-7-11-27(23)40-30(28)35-29(37)20(16-34)14-24-18(2)36(26-10-6-4-8-22(24)26)17-19-12-13-21(32)15-25(19)33/h4,6,8,10,12-15H,3,5,7,9,11,17H2,1-2H3,(H,35,37)
• InChIKey: WTEZTHFXTXPOSG-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 84.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.55
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3906574) is ethyl 2-[[2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C#N)=Cc2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is WTEZTHFXTXPOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N3O3S/c1-3-39-31(38)28-23-9-5-7-11-27(23)40-30(28)35-29(37)20(16-34)14-24-18(2)36(26-10-6-4-8-22(24)26)17-19-12-13-21(32)15-25(19)33/h4,6,8,10,12-15H,3,5,7,9,11,17H2,1-2H3,(H,35,37).

What are the key properties of ethyl 2-[[2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 592.55 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3906574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).