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

C44H56BrN7O9 — CID 59256338

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

[(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 59256338) has the molecular formula C44H56BrN7O9 and a molecular weight of 906.88 g/mol. Its IUPAC name is [(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 59256338
• Molecular Formula: C44H56BrN7O9
• Molecular Weight: 906.88 g/mol
• Exact Mass: 905.33
• IUPAC Name: [(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CCC(=O)NCCOCCOCCOCCOCCC(=O)N/N=C(\C)c1ccc2[nH]c(C(=O)N3C[C@@H](CBr)c4c3cc(OC(=O)N3CCN(C)CC3)c3ccccc43)cc2c1
• InChI: InChI=1S/C44H56BrN7O9/c1-4-40(53)46-12-18-58-20-22-60-24-23-59-21-19-57-17-11-41(54)49-48-30(2)31-9-10-36-32(25-31)26-37(47-36)43(55)52-29-33(28-45)42-35-8-6-5-7-34(35)39(27-38(42)52)61-44(56)51-15-13-50(3)14-16-51/h5-10,25-27,33,47H,4,11-24,28-29H2,1-3H3,(H,46,53)(H,49,54)/b48-30+/t33-/m1/s1
• InChIKey: QYWPDDAWJGCSKZ-DSNZWPSJSA-N
• XLogP: 5.03
• TPSA: 176.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.88
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 59256338) is [(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-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-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is CCC(=O)NCCOCCOCCOCCOCCC(=O)N/N=C(\C)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-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is QYWPDDAWJGCSKZ-DSNZWPSJSA-N. The full InChI is InChI=1S/C44H56BrN7O9/c1-4-40(53)46-12-18-58-20-22-60-24-23-59-21-19-57-17-11-41(54)49-48-30(2)31-9-10-36-32(25-31)26-37(47-36)43(55)52-29-33(28-45)42-35-8-6-5-7-34(35)39(27-38(42)52)61-44(56)51-15-13-50(3)14-16-51/h5-10,25-27,33,47H,4,11-24,28-29H2,1-3H3,(H,46,53)(H,49,54)/b48-30+/t33-/m1/s1.

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

[(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 906.88 g/mol, XLogP of 5.03, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(bromomethyl)-3-[5-[(E)-C-methyl-N-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]carbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 59256338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).