methyl 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 19050083

IUPACmethyl 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
SMILESCOC(=O)c1c(C(F)(F)F)[nH]c2c(OC(=O)N3CCN(C)CC3)cc3c(c12)C(CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4ccccc4cn3)ccc2[nH]1
InChIInChI=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)
InChIKeyHERUZRCNVYPTNT-UHFFFAOYSA-N
MW788.18 g/mol
LogP6.98
Rot. Bonds6

About methyl 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 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 19050083) has the molecular formula C39H33ClF3N7O6 and a molecular weight of 788.18 g/mol. Its IUPAC name is methyl 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 Namemethyl 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 CID19050083
Molecular FormulaC39H33ClF3N7O6
Molecular Weight788.18 g/mol
Exact Mass787.21
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(C(F)(F)F)[nH]c2c(OC(=O)N3CCN(C)CC3)cc3c(c12)C(CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4ccccc4cn3)ccc2[nH]1
InChIInChI=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)
InChIKeyHERUZRCNVYPTNT-UHFFFAOYSA-N
XLogP6.98
TPSA152.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.18
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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 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 19050083) is methyl 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 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 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(CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4ccccc4cn3)ccc2[nH]1.
What is the InChIKey of methyl 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-UHFFFAOYSA-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).
What are the key properties of methyl 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 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 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 19050083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).