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

C39H34Cl2F3N7O6 — CID 10819239

IUPACmethyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazin-4-ium-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate chloride
SMILESCOC(=O)c1c(C(F)(F)F)[nH]c2c(OC(=O)N3CC[NH+](C)CC3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4ccccc4cn3)ccc2[nH]1.[Cl-]
InChIInChI=1S/C39H33ClF3N7O6.ClH/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);1H/t23-;/m1./s1
InChIKeyRRASWXGTWQKLCR-GNAFDRTKSA-N
MW824.64 g/mol
LogP2.57
Rot. Bonds6

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

methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazin-4-ium-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate chloride (PubChem CID 10819239) has the molecular formula C39H34Cl2F3N7O6 and a molecular weight of 824.64 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazin-4-ium-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate chloride.

Molecular Properties

Compound Namemethyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazin-4-ium-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate chloride
PubChem CID10819239
Molecular FormulaC39H34Cl2F3N7O6
Molecular Weight824.64 g/mol
Exact Mass823.19
IUPAC Namemethyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazin-4-ium-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate chloride
SMILESCOC(=O)c1c(C(F)(F)F)[nH]c2c(OC(=O)N3CC[NH+](C)CC3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4ccccc4cn3)ccc2[nH]1.[Cl-]
InChIInChI=1S/C39H33ClF3N7O6.ClH/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);1H/t23-;/m1./s1
InChIKeyRRASWXGTWQKLCR-GNAFDRTKSA-N
XLogP2.57
TPSA154.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500824.64
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazin-4-ium-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate chloride?
The IUPAC name of methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazin-4-ium-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate chloride (CID 10819239) is methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazin-4-ium-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate chloride.
What is the SMILES notation for methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazin-4-ium-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate chloride?
The canonical SMILES for methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazin-4-ium-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate chloride is COC(=O)c1c(C(F)(F)F)[nH]c2c(OC(=O)N3CC[NH+](C)CC3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4ccccc4cn3)ccc2[nH]1.[Cl-].
What is the InChIKey of methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazin-4-ium-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate chloride?
The InChIKey is RRASWXGTWQKLCR-GNAFDRTKSA-N. The full InChI is InChI=1S/C39H33ClF3N7O6.ClH/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);1H/t23-;/m1./s1.
What are the key properties of methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazin-4-ium-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate chloride?
methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazin-4-ium-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate chloride has a molecular weight of 824.64 g/mol, XLogP of 2.57, 6 rotatable bonds, 4 hydrogen bond donors, and 7 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-methylpiperazin-4-ium-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate chloride is sourced from PubChem (CID 10819239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).