[(1S)-1-(bromomethyl)-3-[5-[N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C48H57BrN8O11 — CID 91157095

About [(1S)-1-(bromomethyl)-3-[5-[N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[(1S)-1-(bromomethyl)-3-[5-[N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 91157095) has the molecular formula C48H57BrN8O11 and a molecular weight of 1001.93 g/mol. Its IUPAC name is [(1S)-1-(bromomethyl)-3-[5-[N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-(bromomethyl)-3-[5-[N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 91157095
• Molecular Formula: C48H57BrN8O11
• Molecular Weight: 1001.93 g/mol
• Exact Mass: 1000.33
• IUPAC Name: [(1S)-1-(bromomethyl)-3-[5-[N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CC(=NNC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)c1ccc2[nH]c(C(=O)N3C[C@@H](CBr)c4c3cc(OC(=O)N3CCN(C)CC3)c3ccccc43)cc2c1
• InChI: InChI=1S/C48H57BrN8O11/c1-32(52-53-43(59)12-19-64-21-23-66-25-26-67-24-22-65-20-13-50-42(58)11-14-56-44(60)9-10-45(56)61)33-7-8-38-34(27-33)28-39(51-38)47(62)57-31-35(30-49)46-37-6-4-3-5-36(37)41(29-40(46)57)68-48(63)55-17-15-54(2)16-18-55/h3-10,27-29,35,51H,11-26,30-31H2,1-2H3,(H,50,58)(H,53,59)/t35-/m1/s1
• InChIKey: HMXBLRGZAYLNMA-PGUFJCEWSA-N
• XLogP: 3.93
• TPSA: 213.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.93
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(bromomethyl)-3-[5-[N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(1S)-1-(bromomethyl)-3-[5-[N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 91157095) is [(1S)-1-(bromomethyl)-3-[5-[N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(1S)-1-(bromomethyl)-3-[5-[N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(1S)-1-(bromomethyl)-3-[5-[N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is CC(=NNC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)c1ccc2[nH]c(C(=O)N3C[C@@H](CBr)c4c3cc(OC(=O)N3CCN(C)CC3)c3ccccc43)cc2c1.

What is the InChIKey of [(1S)-1-(bromomethyl)-3-[5-[N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is HMXBLRGZAYLNMA-PGUFJCEWSA-N. The full InChI is InChI=1S/C48H57BrN8O11/c1-32(52-53-43(59)12-19-64-21-23-66-25-26-67-24-22-65-20-13-50-42(58)11-14-56-44(60)9-10-45(56)61)33-7-8-38-34(27-33)28-39(51-38)47(62)57-31-35(30-49)46-37-6-4-3-5-36(37)41(29-40(46)57)68-48(63)55-17-15-54(2)16-18-55/h3-10,27-29,35,51H,11-26,30-31H2,1-2H3,(H,50,58)(H,53,59)/t35-/m1/s1.

What are the key properties of [(1S)-1-(bromomethyl)-3-[5-[N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

[(1S)-1-(bromomethyl)-3-[5-[N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 1001.93 g/mol, XLogP of 3.93, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(bromomethyl)-3-[5-[N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 91157095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).