N'-[1-[[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-methylamino]-3-(1-methylpyrrolidin-3-yl)indol-5-yl]furan-2-carboximidamide

C38H42N8OS — CID 88972142

About N'-[1-[[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-methylamino]-3-(1-methylpyrrolidin-3-yl)indol-5-yl]furan-2-carboximidamide

N'-[1-[[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-methylamino]-3-(1-methylpyrrolidin-3-yl)indol-5-yl]furan-2-carboximidamide (PubChem CID 88972142) has the molecular formula C38H42N8OS and a molecular weight of 658.88 g/mol. Its IUPAC name is N'-[1-[[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-methylamino]-3-(1-methylpyrrolidin-3-yl)indol-5-yl]furan-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[1-[[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-methylamino]-3-(1-methylpyrrolidin-3-yl)indol-5-yl]furan-2-carboximidamide
• PubChem CID: 88972142
• Molecular Formula: C38H42N8OS
• Molecular Weight: 658.88 g/mol
• Exact Mass: 658.32
• IUPAC Name: N'-[1-[[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-methylamino]-3-(1-methylpyrrolidin-3-yl)indol-5-yl]furan-2-carboximidamide
• SMILES: CN1CCC(c2cn(N(C)C3CCC(c4c[nH]c5ccc(/N=C(\N)c6cccs6)cc45)CC3)c3ccc(/N=C(\N)c4ccco4)cc23)C1
• InChI: InChI=1S/C38H42N8OS/c1-44-16-15-25(22-44)32-23-46(34-14-10-27(20-30(32)34)42-37(39)35-5-3-17-47-35)45(2)28-11-7-24(8-12-28)31-21-41-33-13-9-26(19-29(31)33)43-38(40)36-6-4-18-48-36/h3-6,9-10,13-14,17-21,23-25,28,41H,7-8,11-12,15-16,22H2,1-2H3,(H2,39,42)(H2,40,43)
• InChIKey: QAVOIYCFLNHOOH-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 117.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.88
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-methylamino]-3-(1-methylpyrrolidin-3-yl)indol-5-yl]furan-2-carboximidamide?

The IUPAC name of N'-[1-[[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-methylamino]-3-(1-methylpyrrolidin-3-yl)indol-5-yl]furan-2-carboximidamide (CID 88972142) is N'-[1-[[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-methylamino]-3-(1-methylpyrrolidin-3-yl)indol-5-yl]furan-2-carboximidamide.

What is the SMILES notation for N'-[1-[[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-methylamino]-3-(1-methylpyrrolidin-3-yl)indol-5-yl]furan-2-carboximidamide?

The canonical SMILES for N'-[1-[[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-methylamino]-3-(1-methylpyrrolidin-3-yl)indol-5-yl]furan-2-carboximidamide is CN1CCC(c2cn(N(C)C3CCC(c4c[nH]c5ccc(/N=C(\N)c6cccs6)cc45)CC3)c3ccc(/N=C(\N)c4ccco4)cc23)C1.

What is the InChIKey of N'-[1-[[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-methylamino]-3-(1-methylpyrrolidin-3-yl)indol-5-yl]furan-2-carboximidamide?

The InChIKey is QAVOIYCFLNHOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N8OS/c1-44-16-15-25(22-44)32-23-46(34-14-10-27(20-30(32)34)42-37(39)35-5-3-17-47-35)45(2)28-11-7-24(8-12-28)31-21-41-33-13-9-26(19-29(31)33)43-38(40)36-6-4-18-48-36/h3-6,9-10,13-14,17-21,23-25,28,41H,7-8,11-12,15-16,22H2,1-2H3,(H2,39,42)(H2,40,43).

What are the key properties of N'-[1-[[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-methylamino]-3-(1-methylpyrrolidin-3-yl)indol-5-yl]furan-2-carboximidamide?

N'-[1-[[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-methylamino]-3-(1-methylpyrrolidin-3-yl)indol-5-yl]furan-2-carboximidamide has a molecular weight of 658.88 g/mol, XLogP of 7.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-methylamino]-3-(1-methylpyrrolidin-3-yl)indol-5-yl]furan-2-carboximidamide is sourced from PubChem (CID 88972142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).