3-(4-chlorobutyl)-5-isocyano-1H-indole;ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate

C41H43ClN6O3 — CID 159793693

About 3-(4-chlorobutyl)-5-isocyano-1H-indole;ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate

3-(4-chlorobutyl)-5-isocyano-1H-indole;ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate (PubChem CID 159793693) has the molecular formula C41H43ClN6O3 and a molecular weight of 703.29 g/mol. Its IUPAC name is 3-(4-chlorobutyl)-5-isocyano-1H-indole;ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: 3-(4-chlorobutyl)-5-isocyano-1H-indole;ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
• PubChem CID: 159793693
• Molecular Formula: C41H43ClN6O3
• Molecular Weight: 703.29 g/mol
• Exact Mass: 702.31
• IUPAC Name: 3-(4-chlorobutyl)-5-isocyano-1H-indole;ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
• SMILES: CCOC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1.[C-]#[N+]c1ccc2[nH]cc(CCCCCl)c2c1
• InChI: InChI=1S/C28H30N4O3.C13H13ClN2/c1-2-34-28(33)27-17-22-16-23(7-9-26(22)35-27)32-13-11-31(12-14-32)10-4-3-5-21-19-30-25-8-6-20(18-29)15-24(21)25;1-15-11-5-6-13-12(8-11)10(9-16-13)4-2-3-7-14/h6-9,15-17,19,30H,2-5,10-14H2,1H3;5-6,8-9,16H,2-4,7H2
• InChIKey: NIWXJSSTBSFKST-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 105.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.29
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobutyl)-5-isocyano-1H-indole;ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?

The IUPAC name of 3-(4-chlorobutyl)-5-isocyano-1H-indole;ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate (CID 159793693) is 3-(4-chlorobutyl)-5-isocyano-1H-indole;ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate.

What is the SMILES notation for 3-(4-chlorobutyl)-5-isocyano-1H-indole;ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?

The canonical SMILES for 3-(4-chlorobutyl)-5-isocyano-1H-indole;ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1.[C-]#[N+]c1ccc2[nH]cc(CCCCCl)c2c1.

What is the InChIKey of 3-(4-chlorobutyl)-5-isocyano-1H-indole;ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?

The InChIKey is NIWXJSSTBSFKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3.C13H13ClN2/c1-2-34-28(33)27-17-22-16-23(7-9-26(22)35-27)32-13-11-31(12-14-32)10-4-3-5-21-19-30-25-8-6-20(18-29)15-24(21)25;1-15-11-5-6-13-12(8-11)10(9-16-13)4-2-3-7-14/h6-9,15-17,19,30H,2-5,10-14H2,1H3;5-6,8-9,16H,2-4,7H2.

What are the key properties of 3-(4-chlorobutyl)-5-isocyano-1H-indole;ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?

3-(4-chlorobutyl)-5-isocyano-1H-indole;ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate has a molecular weight of 703.29 g/mol, XLogP of 9.39, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorobutyl)-5-isocyano-1H-indole;ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 159793693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).