methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C41H38ClF3N6O10 — CID 10605758

About methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 10605758) has the molecular formula C41H38ClF3N6O10 and a molecular weight of 867.23 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

• Compound Name: methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• PubChem CID: 10605758
• Molecular Formula: C41H38ClF3N6O10
• Molecular Weight: 867.23 g/mol
• Exact Mass: 866.23
• IUPAC Name: methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• SMILES: COC(=O)c1c(C(F)(F)F)[nH]c2c(OC(=O)N3CCN(C)CC3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4cc(OC)c(OC)c(OC)c4o3)ccc2[nH]1
• InChI: InChI=1S/C41H38ClF3N6O10/c1-49-8-10-50(11-9-49)40(55)61-26-16-25-29(30-31(39(54)59-5)36(41(43,44)45)48-32(26)30)21(17-42)18-51(25)38(53)24-13-19-12-22(6-7-23(19)47-24)46-37(52)28-15-20-14-27(56-2)34(57-3)35(58-4)33(20)60-28/h6-7,12-16,21,47-48H,8-11,17-18H2,1-5H3,(H,46,52)/t21-/m1/s1
• InChIKey: BZFITSAZNFUCMF-OAQYLSRUSA-N
• XLogP: 7.21
• TPSA: 180.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.23
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The IUPAC name of methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 10605758) is methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

What is the SMILES notation for methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The canonical SMILES for methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is COC(=O)c1c(C(F)(F)F)[nH]c2c(OC(=O)N3CCN(C)CC3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4cc(OC)c(OC)c(OC)c4o3)ccc2[nH]1.

What is the InChIKey of methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The InChIKey is BZFITSAZNFUCMF-OAQYLSRUSA-N. The full InChI is InChI=1S/C41H38ClF3N6O10/c1-49-8-10-50(11-9-49)40(55)61-26-16-25-29(30-31(39(54)59-5)36(41(43,44)45)48-32(26)30)21(17-42)18-51(25)38(53)24-13-19-12-22(6-7-23(19)47-24)46-37(52)28-15-20-14-27(56-2)34(57-3)35(58-4)33(20)60-28/h6-7,12-16,21,47-48H,8-11,17-18H2,1-5H3,(H,46,52)/t21-/m1/s1.

What are the key properties of methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 867.23 g/mol, XLogP of 7.21, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 10605758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).