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

C39H33ClF3N7O6 — CID 10819240

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

methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 10819240) has the molecular formula C39H33ClF3N7O6 and a molecular weight of 788.18 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

• Compound Name: methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• PubChem CID: 10819240
• Molecular Formula: C39H33ClF3N7O6
• Molecular Weight: 788.18 g/mol
• Exact Mass: 787.21
• IUPAC Name: methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-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)c3cc4ccccc4cn3)ccc2[nH]1
• InChI: InChI=1S/C39H33ClF3N7O6/c1-48-9-11-49(12-10-48)38(54)56-29-16-28-30(31-32(37(53)55-2)34(39(41,42)43)47-33(29)31)23(17-40)19-50(28)36(52)27-15-22-13-24(7-8-25(22)46-27)45-35(51)26-14-20-5-3-4-6-21(20)18-44-26/h3-8,13-16,18,23,46-47H,9-12,17,19H2,1-2H3,(H,45,51)/t23-/m1/s1
• InChIKey: HERUZRCNVYPTNT-HSZRJFAPSA-N
• XLogP: 6.98
• TPSA: 152.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.18
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The IUPAC name of methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 10819240) is methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

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

The canonical SMILES for methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-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)c3cc4ccccc4cn3)ccc2[nH]1.

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

The InChIKey is HERUZRCNVYPTNT-HSZRJFAPSA-N. The full InChI is InChI=1S/C39H33ClF3N7O6/c1-48-9-11-49(12-10-48)38(54)56-29-16-28-30(31-32(37(53)55-2)34(39(41,42)43)47-33(29)31)23(17-40)19-50(28)36(52)27-15-22-13-24(7-8-25(22)46-27)45-35(51)26-14-20-5-3-4-6-21(20)18-44-26/h3-8,13-16,18,23,46-47H,9-12,17,19H2,1-2H3,(H,45,51)/t23-/m1/s1.

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

methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 788.18 g/mol, XLogP of 6.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 10819240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).