4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[3-[[[2-[[5-(prop-2-enoylamino)-1H-indol-3-yl]methyl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

C55H59Cl2N11O2 — CID 122662767

About 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[3-[[[2-[[5-(prop-2-enoylamino)-1H-indol-3-yl]methyl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[3-[[[2-[[5-(prop-2-enoylamino)-1H-indol-3-yl]methyl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 122662767) has the molecular formula C55H59Cl2N11O2 and a molecular weight of 977.06 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[3-[[[2-[[5-(prop-2-enoylamino)-1H-indol-3-yl]methyl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[3-[[[2-[[5-(prop-2-enoylamino)-1H-indol-3-yl]methyl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 122662767
• Molecular Formula: C55H59Cl2N11O2
• Molecular Weight: 977.06 g/mol
• Exact Mass: 975.42
• IUPAC Name: 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[3-[[[2-[[5-(prop-2-enoylamino)-1H-indol-3-yl]methyl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
• SMILES: C=CC(=O)Nc1ccc2[nH]cc(Cc3nc4ccc(NCc5cccc(-c6cn(CCCNC(=O)C7(N)CCNCC7)c7ccc(CN8CCN(Cc9c(Cl)cccc9Cl)CC8)cc67)c5)cc4[nH]3)c2c1
• InChI: InChI=1S/C55H59Cl2N11O2/c1-2-53(69)63-41-12-13-48-42(29-41)39(32-62-48)28-52-64-49-14-11-40(30-50(49)65-52)61-31-36-6-3-7-38(26-36)44-35-68(21-5-18-60-54(70)55(58)16-19-59-20-17-55)51-15-10-37(27-43(44)51)33-66-22-24-67(25-23-66)34-45-46(56)8-4-9-47(45)57/h2-4,6-15,26-27,29-30,32,35,59,61-62H,1,5,16-25,28,31,33-34,58H2,(H,60,70)(H,63,69)(H,64,65)
• InChIKey: FOVHNQYDIZUCIS-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 164.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.06
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[3-[[[2-[[5-(prop-2-enoylamino)-1H-indol-3-yl]methyl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[3-[[[2-[[5-(prop-2-enoylamino)-1H-indol-3-yl]methyl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 122662767) is 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[3-[[[2-[[5-(prop-2-enoylamino)-1H-indol-3-yl]methyl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[3-[[[2-[[5-(prop-2-enoylamino)-1H-indol-3-yl]methyl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[3-[[[2-[[5-(prop-2-enoylamino)-1H-indol-3-yl]methyl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is C=CC(=O)Nc1ccc2[nH]cc(Cc3nc4ccc(NCc5cccc(-c6cn(CCCNC(=O)C7(N)CCNCC7)c7ccc(CN8CCN(Cc9c(Cl)cccc9Cl)CC8)cc67)c5)cc4[nH]3)c2c1.

What is the InChIKey of 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[3-[[[2-[[5-(prop-2-enoylamino)-1H-indol-3-yl]methyl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

The InChIKey is FOVHNQYDIZUCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H59Cl2N11O2/c1-2-53(69)63-41-12-13-48-42(29-41)39(32-62-48)28-52-64-49-14-11-40(30-50(49)65-52)61-31-36-6-3-7-38(26-36)44-35-68(21-5-18-60-54(70)55(58)16-19-59-20-17-55)51-15-10-37(27-43(44)51)33-66-22-24-67(25-23-66)34-45-46(56)8-4-9-47(45)57/h2-4,6-15,26-27,29-30,32,35,59,61-62H,1,5,16-25,28,31,33-34,58H2,(H,60,70)(H,63,69)(H,64,65).

What are the key properties of 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[3-[[[2-[[5-(prop-2-enoylamino)-1H-indol-3-yl]methyl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[3-[[[2-[[5-(prop-2-enoylamino)-1H-indol-3-yl]methyl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 977.06 g/mol, XLogP of 9.21, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[3-[[[2-[[5-(prop-2-enoylamino)-1H-indol-3-yl]methyl]-3H-benzimidazol-5-yl]amino]methyl]phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 122662767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).