[(1S)-1-(chloromethyl)-3-[5-[[[(3S)-2-methyl-4,5-dioxononan-3-yl]amino]methylamino]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C39H46ClN5O6 — CID 58596406

About [(1S)-1-(chloromethyl)-3-[5-[[[(3S)-2-methyl-4,5-dioxononan-3-yl]amino]methylamino]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[(1S)-1-(chloromethyl)-3-[5-[[[(3S)-2-methyl-4,5-dioxononan-3-yl]amino]methylamino]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 58596406) has the molecular formula C39H46ClN5O6 and a molecular weight of 716.28 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[5-[[[(3S)-2-methyl-4,5-dioxononan-3-yl]amino]methylamino]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-3-[5-[[[(3S)-2-methyl-4,5-dioxononan-3-yl]amino]methylamino]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 58596406
• Molecular Formula: C39H46ClN5O6
• Molecular Weight: 716.28 g/mol
• Exact Mass: 715.31
• IUPAC Name: [(1S)-1-(chloromethyl)-3-[5-[[[(3S)-2-methyl-4,5-dioxononan-3-yl]amino]methylamino]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CCCCC(=O)C(=O)[C@@H](NCNc1ccc2oc(C(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N3CCN(C)CC3)c3ccccc43)cc2c1)C(C)C
• InChI: InChI=1S/C39H46ClN5O6/c1-5-6-11-31(46)37(47)36(24(2)3)42-23-41-27-12-13-32-25(18-27)19-34(50-32)38(48)45-22-26(21-40)35-29-10-8-7-9-28(29)33(20-30(35)45)51-39(49)44-16-14-43(4)15-17-44/h7-10,12-13,18-20,24,26,36,41-42H,5-6,11,14-17,21-23H2,1-4H3/t26-,36+/m1/s1
• InChIKey: VBHXQWTZSGJYPG-MJVKXCJRSA-N
• XLogP: 6.63
• TPSA: 124.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.28
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[[[(3S)-2-methyl-4,5-dioxononan-3-yl]amino]methylamino]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[[[(3S)-2-methyl-4,5-dioxononan-3-yl]amino]methylamino]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 58596406) is [(1S)-1-(chloromethyl)-3-[5-[[[(3S)-2-methyl-4,5-dioxononan-3-yl]amino]methylamino]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[5-[[[(3S)-2-methyl-4,5-dioxononan-3-yl]amino]methylamino]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(1S)-1-(chloromethyl)-3-[5-[[[(3S)-2-methyl-4,5-dioxononan-3-yl]amino]methylamino]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is CCCCC(=O)C(=O)[C@@H](NCNc1ccc2oc(C(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N3CCN(C)CC3)c3ccccc43)cc2c1)C(C)C.

What is the InChIKey of [(1S)-1-(chloromethyl)-3-[5-[[[(3S)-2-methyl-4,5-dioxononan-3-yl]amino]methylamino]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is VBHXQWTZSGJYPG-MJVKXCJRSA-N. The full InChI is InChI=1S/C39H46ClN5O6/c1-5-6-11-31(46)37(47)36(24(2)3)42-23-41-27-12-13-32-25(18-27)19-34(50-32)38(48)45-22-26(21-40)35-29-10-8-7-9-28(29)33(20-30(35)45)51-39(49)44-16-14-43(4)15-17-44/h7-10,12-13,18-20,24,26,36,41-42H,5-6,11,14-17,21-23H2,1-4H3/t26-,36+/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-3-[5-[[[(3S)-2-methyl-4,5-dioxononan-3-yl]amino]methylamino]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

[(1S)-1-(chloromethyl)-3-[5-[[[(3S)-2-methyl-4,5-dioxononan-3-yl]amino]methylamino]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 716.28 g/mol, XLogP of 6.63, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-3-[5-[[[(3S)-2-methyl-4,5-dioxononan-3-yl]amino]methylamino]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58596406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).