N-cyclohexyl-2-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C31H31Cl2N3OS — CID 21207134

About N-cyclohexyl-2-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-cyclohexyl-2-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 21207134) has the molecular formula C31H31Cl2N3OS and a molecular weight of 564.58 g/mol. Its IUPAC name is N-cyclohexyl-2-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 21207134
• Molecular Formula: C31H31Cl2N3OS
• Molecular Weight: 564.58 g/mol
• Exact Mass: 563.16
• IUPAC Name: N-cyclohexyl-2-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(NC1CCCCC1)c1c(/N=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)sc2c1CCCC2
• InChI: InChI=1S/C31H31Cl2N3OS/c32-25-15-14-20(16-26(25)33)18-36-19-21(23-10-4-6-12-27(23)36)17-34-31-29(24-11-5-7-13-28(24)38-31)30(37)35-22-8-2-1-3-9-22/h4,6,10,12,14-17,19,22H,1-3,5,7-9,11,13,18H2,(H,35,37)/b34-17+
• InChIKey: KDMFJWDOSAEUGI-KVAAJVFYSA-N
• XLogP: 8.75
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.58
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-2-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 21207134) is N-cyclohexyl-2-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-cyclohexyl-2-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NC1CCCCC1)c1c(/N=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)sc2c1CCCC2.

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

The InChIKey is KDMFJWDOSAEUGI-KVAAJVFYSA-N. The full InChI is InChI=1S/C31H31Cl2N3OS/c32-25-15-14-20(16-26(25)33)18-36-19-21(23-10-4-6-12-27(23)36)17-34-31-29(24-11-5-7-13-28(24)38-31)30(37)35-22-8-2-1-3-9-22/h4,6,10,12,14-17,19,22H,1-3,5,7-9,11,13,18H2,(H,35,37)/b34-17+.

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

N-cyclohexyl-2-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 564.58 g/mol, XLogP of 8.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 21207134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).