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

C44H48BrN7O7 — CID 91385287

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

[(1S)-1-(bromomethyl)-3-[5-[[4-[N-[3-(2-ethoxyethoxy)propanoylamino]-C-methylcarbonimidoyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 91385287) has the molecular formula C44H48BrN7O7 and a molecular weight of 866.81 g/mol. Its IUPAC name is [(1S)-1-(bromomethyl)-3-[5-[[4-[N-[3-(2-ethoxyethoxy)propanoylamino]-C-methylcarbonimidoyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-(bromomethyl)-3-[5-[[4-[N-[3-(2-ethoxyethoxy)propanoylamino]-C-methylcarbonimidoyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 91385287
• Molecular Formula: C44H48BrN7O7
• Molecular Weight: 866.81 g/mol
• Exact Mass: 865.28
• IUPAC Name: [(1S)-1-(bromomethyl)-3-[5-[[4-[N-[3-(2-ethoxyethoxy)propanoylamino]-C-methylcarbonimidoyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CCOCCOCCC(=O)NN=C(C)c1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1
• InChI: InChI=1S/C44H48BrN7O7/c1-4-57-21-22-58-20-15-40(53)49-48-28(2)29-9-11-30(12-10-29)42(54)46-33-13-14-36-31(23-33)24-37(47-36)43(55)52-27-32(26-45)41-35-8-6-5-7-34(35)39(25-38(41)52)59-44(56)51-18-16-50(3)17-19-51/h5-14,23-25,32,47H,4,15-22,26-27H2,1-3H3,(H,46,54)(H,49,53)/t32-/m1/s1
• InChIKey: BCSGVWJNRLOHHD-JGCGQSQUSA-N
• XLogP: 6.74
• TPSA: 157.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.81
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[4-[N-[3-(2-ethoxyethoxy)propanoylamino]-C-methylcarbonimidoyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(1S)-1-(bromomethyl)-3-[5-[[4-[N-[3-(2-ethoxyethoxy)propanoylamino]-C-methylcarbonimidoyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 91385287) is [(1S)-1-(bromomethyl)-3-[5-[[4-[N-[3-(2-ethoxyethoxy)propanoylamino]-C-methylcarbonimidoyl]benzoyl]amino]-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-[[4-[N-[3-(2-ethoxyethoxy)propanoylamino]-C-methylcarbonimidoyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(1S)-1-(bromomethyl)-3-[5-[[4-[N-[3-(2-ethoxyethoxy)propanoylamino]-C-methylcarbonimidoyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is CCOCCOCCC(=O)NN=C(C)c1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.

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

The InChIKey is BCSGVWJNRLOHHD-JGCGQSQUSA-N. The full InChI is InChI=1S/C44H48BrN7O7/c1-4-57-21-22-58-20-15-40(53)49-48-28(2)29-9-11-30(12-10-29)42(54)46-33-13-14-36-31(23-33)24-37(47-36)43(55)52-27-32(26-45)41-35-8-6-5-7-34(35)39(25-38(41)52)59-44(56)51-18-16-50(3)17-19-51/h5-14,23-25,32,47H,4,15-22,26-27H2,1-3H3,(H,46,54)(H,49,53)/t32-/m1/s1.

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

[(1S)-1-(bromomethyl)-3-[5-[[4-[N-[3-(2-ethoxyethoxy)propanoylamino]-C-methylcarbonimidoyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 866.81 g/mol, XLogP of 6.74, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(bromomethyl)-3-[5-[[4-[N-[3-(2-ethoxyethoxy)propanoylamino]-C-methylcarbonimidoyl]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 91385287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).