2-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide

C30H30N6O4S — CID 135867861

About 2-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide

2-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide (PubChem CID 135867861) has the molecular formula C30H30N6O4S and a molecular weight of 570.68 g/mol. Its IUPAC name is 2-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide
• PubChem CID: 135867861
• Molecular Formula: C30H30N6O4S
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.20
• IUPAC Name: 2-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide
• SMILES: CCCOc1c(C(=O)N/N=C/c2c[nH]c3ccccc23)sc(C(=O)N/N=C/c2c[nH]c3ccccc23)c1OCCC
• InChI: InChI=1S/C30H30N6O4S/c1-3-13-39-25-26(40-14-4-2)28(30(38)36-34-18-20-16-32-24-12-8-6-10-22(20)24)41-27(25)29(37)35-33-17-19-15-31-23-11-7-5-9-21(19)23/h5-12,15-18,31-32H,3-4,13-14H2,1-2H3,(H,35,37)(H,36,38)/b33-17+,34-18+
• InChIKey: ODXKKWVNIONGDF-WMFSDKRHSA-N
• XLogP: 5.82
• TPSA: 132.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide?

The IUPAC name of 2-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide (CID 135867861) is 2-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide.

What is the SMILES notation for 2-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide?

The canonical SMILES for 2-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide is CCCOc1c(C(=O)N/N=C/c2c[nH]c3ccccc23)sc(C(=O)N/N=C/c2c[nH]c3ccccc23)c1OCCC.

What is the InChIKey of 2-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide?

The InChIKey is ODXKKWVNIONGDF-WMFSDKRHSA-N. The full InChI is InChI=1S/C30H30N6O4S/c1-3-13-39-25-26(40-14-4-2)28(30(38)36-34-18-20-16-32-24-12-8-6-10-22(20)24)41-27(25)29(37)35-33-17-19-15-31-23-11-7-5-9-21(19)23/h5-12,15-18,31-32H,3-4,13-14H2,1-2H3,(H,35,37)(H,36,38)/b33-17+,34-18+.

What are the key properties of 2-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide?

2-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide has a molecular weight of 570.68 g/mol, XLogP of 5.82, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide is sourced from PubChem (CID 135867861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).