N-cyclohexyl-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C30H36N4O2S — CID 126179135

About N-cyclohexyl-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-cyclohexyl-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126179135) has the molecular formula C30H36N4O2S and a molecular weight of 516.71 g/mol. Its IUPAC name is N-cyclohexyl-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126179135
• Molecular Formula: C30H36N4O2S
• Molecular Weight: 516.71 g/mol
• Exact Mass: 516.26
• IUPAC Name: N-cyclohexyl-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(NC1CCCCC1)c1c(N=Cc2cn(CC(=O)N3CCCC3)c3ccccc23)sc2c1CCCC2
• InChI: InChI=1S/C30H36N4O2S/c35-27(33-16-8-9-17-33)20-34-19-21(23-12-4-6-14-25(23)34)18-31-30-28(24-13-5-7-15-26(24)37-30)29(36)32-22-10-2-1-3-11-22/h4,6,12,14,18-19,22H,1-3,5,7-11,13,15-17,20H2,(H,32,36)
• InChIKey: GCNZWJAMSURLBT-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 66.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.71
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-cyclohexyl-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126179135) is N-cyclohexyl-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-cyclohexyl-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-cyclohexyl-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NC1CCCCC1)c1c(N=Cc2cn(CC(=O)N3CCCC3)c3ccccc23)sc2c1CCCC2.

What is the InChIKey of N-cyclohexyl-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is GCNZWJAMSURLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2S/c35-27(33-16-8-9-17-33)20-34-19-21(23-12-4-6-14-25(23)34)18-31-30-28(24-13-5-7-15-26(24)37-30)29(36)32-22-10-2-1-3-11-22/h4,6,12,14,18-19,22H,1-3,5,7-11,13,15-17,20H2,(H,32,36).

What are the key properties of N-cyclohexyl-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-cyclohexyl-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 516.71 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126179135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).