3-[3-(3-aminopropylamino)-1-[3-[4-[5-cyano-3-[1-(3-methoxyphenyl)-3-(piperidin-4-ylamino)propyl]indol-1-yl]cyclohexyl]-5-methoxyphenyl]propyl]-1-cyclohexylindole-5-carbonitrile

C58H72N8O2 — CID 142579371

About 3-[3-(3-aminopropylamino)-1-[3-[4-[5-cyano-3-[1-(3-methoxyphenyl)-3-(piperidin-4-ylamino)propyl]indol-1-yl]cyclohexyl]-5-methoxyphenyl]propyl]-1-cyclohexylindole-5-carbonitrile

3-[3-(3-aminopropylamino)-1-[3-[4-[5-cyano-3-[1-(3-methoxyphenyl)-3-(piperidin-4-ylamino)propyl]indol-1-yl]cyclohexyl]-5-methoxyphenyl]propyl]-1-cyclohexylindole-5-carbonitrile (PubChem CID 142579371) has the molecular formula C58H72N8O2 and a molecular weight of 913.27 g/mol. Its IUPAC name is 3-[3-(3-aminopropylamino)-1-[3-[4-[5-cyano-3-[1-(3-methoxyphenyl)-3-(piperidin-4-ylamino)propyl]indol-1-yl]cyclohexyl]-5-methoxyphenyl]propyl]-1-cyclohexylindole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-(3-aminopropylamino)-1-[3-[4-[5-cyano-3-[1-(3-methoxyphenyl)-3-(piperidin-4-ylamino)propyl]indol-1-yl]cyclohexyl]-5-methoxyphenyl]propyl]-1-cyclohexylindole-5-carbonitrile
• PubChem CID: 142579371
• Molecular Formula: C58H72N8O2
• Molecular Weight: 913.27 g/mol
• Exact Mass: 912.58
• IUPAC Name: 3-[3-(3-aminopropylamino)-1-[3-[4-[5-cyano-3-[1-(3-methoxyphenyl)-3-(piperidin-4-ylamino)propyl]indol-1-yl]cyclohexyl]-5-methoxyphenyl]propyl]-1-cyclohexylindole-5-carbonitrile
• SMILES: COc1cc(C2CCC(n3cc(C(CCNC4CCNCC4)c4cccc(OC)c4)c4cc(C#N)ccc43)CC2)cc(C(CCNCCCN)c2cn(C3CCCCC3)c3ccc(C#N)cc23)c1
• InChI: InChI=1S/C58H72N8O2/c1-67-49-11-6-8-43(33-49)51(23-29-64-46-20-26-63-27-21-46)55-38-66(58-19-13-40(36-60)30-53(55)58)48-16-14-42(15-17-48)44-32-45(35-50(34-44)68-2)52(22-28-62-25-7-24-59)56-39-65(47-9-4-3-5-10-47)57-18-12-41(37-61)31-54(56)57/h6,8,11-13,18-19,30-35,38-39,42,46-48,51-52,62-64H,3-5,7,9-10,14-17,20-29,59H2,1-2H3
• InChIKey: HEUFBCZYSUCJRV-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 138.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.27
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminopropylamino)-1-[3-[4-[5-cyano-3-[1-(3-methoxyphenyl)-3-(piperidin-4-ylamino)propyl]indol-1-yl]cyclohexyl]-5-methoxyphenyl]propyl]-1-cyclohexylindole-5-carbonitrile?

The IUPAC name of 3-[3-(3-aminopropylamino)-1-[3-[4-[5-cyano-3-[1-(3-methoxyphenyl)-3-(piperidin-4-ylamino)propyl]indol-1-yl]cyclohexyl]-5-methoxyphenyl]propyl]-1-cyclohexylindole-5-carbonitrile (CID 142579371) is 3-[3-(3-aminopropylamino)-1-[3-[4-[5-cyano-3-[1-(3-methoxyphenyl)-3-(piperidin-4-ylamino)propyl]indol-1-yl]cyclohexyl]-5-methoxyphenyl]propyl]-1-cyclohexylindole-5-carbonitrile.

What is the SMILES notation for 3-[3-(3-aminopropylamino)-1-[3-[4-[5-cyano-3-[1-(3-methoxyphenyl)-3-(piperidin-4-ylamino)propyl]indol-1-yl]cyclohexyl]-5-methoxyphenyl]propyl]-1-cyclohexylindole-5-carbonitrile?

The canonical SMILES for 3-[3-(3-aminopropylamino)-1-[3-[4-[5-cyano-3-[1-(3-methoxyphenyl)-3-(piperidin-4-ylamino)propyl]indol-1-yl]cyclohexyl]-5-methoxyphenyl]propyl]-1-cyclohexylindole-5-carbonitrile is COc1cc(C2CCC(n3cc(C(CCNC4CCNCC4)c4cccc(OC)c4)c4cc(C#N)ccc43)CC2)cc(C(CCNCCCN)c2cn(C3CCCCC3)c3ccc(C#N)cc23)c1.

What is the InChIKey of 3-[3-(3-aminopropylamino)-1-[3-[4-[5-cyano-3-[1-(3-methoxyphenyl)-3-(piperidin-4-ylamino)propyl]indol-1-yl]cyclohexyl]-5-methoxyphenyl]propyl]-1-cyclohexylindole-5-carbonitrile?

The InChIKey is HEUFBCZYSUCJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72N8O2/c1-67-49-11-6-8-43(33-49)51(23-29-64-46-20-26-63-27-21-46)55-38-66(58-19-13-40(36-60)30-53(55)58)48-16-14-42(15-17-48)44-32-45(35-50(34-44)68-2)52(22-28-62-25-7-24-59)56-39-65(47-9-4-3-5-10-47)57-18-12-41(37-61)31-54(56)57/h6,8,11-13,18-19,30-35,38-39,42,46-48,51-52,62-64H,3-5,7,9-10,14-17,20-29,59H2,1-2H3.

What are the key properties of 3-[3-(3-aminopropylamino)-1-[3-[4-[5-cyano-3-[1-(3-methoxyphenyl)-3-(piperidin-4-ylamino)propyl]indol-1-yl]cyclohexyl]-5-methoxyphenyl]propyl]-1-cyclohexylindole-5-carbonitrile?

3-[3-(3-aminopropylamino)-1-[3-[4-[5-cyano-3-[1-(3-methoxyphenyl)-3-(piperidin-4-ylamino)propyl]indol-1-yl]cyclohexyl]-5-methoxyphenyl]propyl]-1-cyclohexylindole-5-carbonitrile has a molecular weight of 913.27 g/mol, XLogP of 11.08, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-aminopropylamino)-1-[3-[4-[5-cyano-3-[1-(3-methoxyphenyl)-3-(piperidin-4-ylamino)propyl]indol-1-yl]cyclohexyl]-5-methoxyphenyl]propyl]-1-cyclohexylindole-5-carbonitrile is sourced from PubChem (CID 142579371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).