N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-2-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindol-5-yl]acetamide

C60H66ClN5O7S — CID 59342795

About N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-2-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindol-5-yl]acetamide

N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-2-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindol-5-yl]acetamide (PubChem CID 59342795) has the molecular formula C60H66ClN5O7S and a molecular weight of 1036.74 g/mol. Its IUPAC name is N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-2-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-2-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindol-5-yl]acetamide
• PubChem CID: 59342795
• Molecular Formula: C60H66ClN5O7S
• Molecular Weight: 1036.74 g/mol
• Exact Mass: 1035.44
• IUPAC Name: N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-2-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindol-5-yl]acetamide
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCSOO[O-])c3ccc4ccccc4c3C2(C)C)C(C)(C)c2cc(CC(=O)NCCCCNC(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)ccc21
• InChI: InChI=1S/C60H66ClN5O7S/c1-8-64-51-29-22-41(37-55(67)62-32-14-15-33-63-56(68)39-47-40(2)66(50-31-28-45(71-7)38-48(47)50)58(69)43-23-26-44(61)27-24-43)36-49(51)59(3,4)53(64)20-10-9-11-21-54-60(5,6)57-46-19-13-12-18-42(46)25-30-52(57)65(54)34-16-17-35-74-73-72-70/h9-13,18-31,36,38H,8,14-17,32-35,37,39H2,1-7H3,(H2-,62,63,67,68,70)
• InChIKey: MKJUIONVDQIIFK-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 137.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.74
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-2-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindol-5-yl]acetamide?

The IUPAC name of N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-2-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindol-5-yl]acetamide (CID 59342795) is N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-2-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindol-5-yl]acetamide.

What is the SMILES notation for N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-2-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindol-5-yl]acetamide?

The canonical SMILES for N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-2-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindol-5-yl]acetamide is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCSOO[O-])c3ccc4ccccc4c3C2(C)C)C(C)(C)c2cc(CC(=O)NCCCCNC(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)ccc21.

What is the InChIKey of N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-2-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindol-5-yl]acetamide?

The InChIKey is MKJUIONVDQIIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66ClN5O7S/c1-8-64-51-29-22-41(37-55(67)62-32-14-15-33-63-56(68)39-47-40(2)66(50-31-28-45(71-7)38-48(47)50)58(69)43-23-26-44(61)27-24-43)36-49(51)59(3,4)53(64)20-10-9-11-21-54-60(5,6)57-46-19-13-12-18-42(46)25-30-52(57)65(54)34-16-17-35-74-73-72-70/h9-13,18-31,36,38H,8,14-17,32-35,37,39H2,1-7H3,(H2-,62,63,67,68,70).

What are the key properties of N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-2-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindol-5-yl]acetamide?

N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-2-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindol-5-yl]acetamide has a molecular weight of 1036.74 g/mol, XLogP of 11.09, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-2-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindol-5-yl]acetamide is sourced from PubChem (CID 59342795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).