N'-[1-[3-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-[[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-(methylamino)propyl]indol-3-yl]methyl-methylamino]propyl]indol-4-yl]pyrrolidin-1-yl]propyl]indol-6-yl]thiophene-2-carboximidamide

C55H62N12S3 — CID 91405138

About N'-[1-[3-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-[[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-(methylamino)propyl]indol-3-yl]methyl-methylamino]propyl]indol-4-yl]pyrrolidin-1-yl]propyl]indol-6-yl]thiophene-2-carboximidamide

N'-[1-[3-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-[[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-(methylamino)propyl]indol-3-yl]methyl-methylamino]propyl]indol-4-yl]pyrrolidin-1-yl]propyl]indol-6-yl]thiophene-2-carboximidamide (PubChem CID 91405138) has the molecular formula C55H62N12S3 and a molecular weight of 987.39 g/mol. Its IUPAC name is N'-[1-[3-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-[[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-(methylamino)propyl]indol-3-yl]methyl-methylamino]propyl]indol-4-yl]pyrrolidin-1-yl]propyl]indol-6-yl]thiophene-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[1-[3-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-[[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-(methylamino)propyl]indol-3-yl]methyl-methylamino]propyl]indol-4-yl]pyrrolidin-1-yl]propyl]indol-6-yl]thiophene-2-carboximidamide
• PubChem CID: 91405138
• Molecular Formula: C55H62N12S3
• Molecular Weight: 987.39 g/mol
• Exact Mass: 986.44
• IUPAC Name: N'-[1-[3-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-[[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-(methylamino)propyl]indol-3-yl]methyl-methylamino]propyl]indol-4-yl]pyrrolidin-1-yl]propyl]indol-6-yl]thiophene-2-carboximidamide
• SMILES: CNCCCn1cc(CN(C)CCCn2ccc3c(C4CCN(CCCn5ccc6ccc(/N=C(\N)c7cccs7)cc65)C4)cc(/N=C(\N)c4cccs4)cc32)c2ccc(/N=C(\N)c3cccs3)cc21
• InChI: InChI=1S/C55H62N12S3/c1-59-19-6-22-67-37-40(44-15-14-42(33-48(44)67)61-54(57)51-10-4-29-69-51)35-63(2)20-7-23-66-27-18-45-46(31-43(34-49(45)66)62-55(58)52-11-5-30-70-52)39-16-25-64(36-39)21-8-24-65-26-17-38-12-13-41(32-47(38)65)60-53(56)50-9-3-28-68-50/h3-5,9-15,17-18,26-34,37,39,59H,6-8,16,19-25,35-36H2,1-2H3,(H2,56,60)(H2,57,61)(H2,58,62)
• InChIKey: IOFCEHZLRHGYJT-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 148.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.39
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1-[3-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-[[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-(methylamino)propyl]indol-3-yl]methyl-methylamino]propyl]indol-4-yl]pyrrolidin-1-yl]propyl]indol-6-yl]thiophene-2-carboximidamide?

The IUPAC name of N'-[1-[3-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-[[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-(methylamino)propyl]indol-3-yl]methyl-methylamino]propyl]indol-4-yl]pyrrolidin-1-yl]propyl]indol-6-yl]thiophene-2-carboximidamide (CID 91405138) is N'-[1-[3-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-[[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-(methylamino)propyl]indol-3-yl]methyl-methylamino]propyl]indol-4-yl]pyrrolidin-1-yl]propyl]indol-6-yl]thiophene-2-carboximidamide.

What is the SMILES notation for N'-[1-[3-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-[[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-(methylamino)propyl]indol-3-yl]methyl-methylamino]propyl]indol-4-yl]pyrrolidin-1-yl]propyl]indol-6-yl]thiophene-2-carboximidamide?

The canonical SMILES for N'-[1-[3-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-[[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-(methylamino)propyl]indol-3-yl]methyl-methylamino]propyl]indol-4-yl]pyrrolidin-1-yl]propyl]indol-6-yl]thiophene-2-carboximidamide is CNCCCn1cc(CN(C)CCCn2ccc3c(C4CCN(CCCn5ccc6ccc(/N=C(\N)c7cccs7)cc65)C4)cc(/N=C(\N)c4cccs4)cc32)c2ccc(/N=C(\N)c3cccs3)cc21.

What is the InChIKey of N'-[1-[3-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-[[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-(methylamino)propyl]indol-3-yl]methyl-methylamino]propyl]indol-4-yl]pyrrolidin-1-yl]propyl]indol-6-yl]thiophene-2-carboximidamide?

The InChIKey is IOFCEHZLRHGYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62N12S3/c1-59-19-6-22-67-37-40(44-15-14-42(33-48(44)67)61-54(57)51-10-4-29-69-51)35-63(2)20-7-23-66-27-18-45-46(31-43(34-49(45)66)62-55(58)52-11-5-30-70-52)39-16-25-64(36-39)21-8-24-65-26-17-38-12-13-41(32-47(38)65)60-53(56)50-9-3-28-68-50/h3-5,9-15,17-18,26-34,37,39,59H,6-8,16,19-25,35-36H2,1-2H3,(H2,56,60)(H2,57,61)(H2,58,62).

What are the key properties of N'-[1-[3-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-[[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-(methylamino)propyl]indol-3-yl]methyl-methylamino]propyl]indol-4-yl]pyrrolidin-1-yl]propyl]indol-6-yl]thiophene-2-carboximidamide?

N'-[1-[3-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-[[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-(methylamino)propyl]indol-3-yl]methyl-methylamino]propyl]indol-4-yl]pyrrolidin-1-yl]propyl]indol-6-yl]thiophene-2-carboximidamide has a molecular weight of 987.39 g/mol, XLogP of 10.86, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[3-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-[[6-[[amino(thiophen-2-yl)methylidene]amino]-1-[3-(methylamino)propyl]indol-3-yl]methyl-methylamino]propyl]indol-4-yl]pyrrolidin-1-yl]propyl]indol-6-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 91405138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).