methyl (8S)-8-(chloromethyl)-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-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

C39H35Cl2F3N6O8 — CID 10557481

IUPACmethyl (8S)-8-(chloromethyl)-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-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)c3cc4cc(OC)ccc4o3)ccc2[nH]1.[Cl-]
InChIInChI=1S/C39H34ClF3N6O8.ClH/c1-47-8-10-48(11-9-47)38(53)57-28-16-26-30(31-32(37(52)55-3)34(39(41,42)43)46-33(28)31)21(17-40)18-49(26)36(51)25-14-19-12-22(4-6-24(19)45-25)44-35(50)29-15-20-13-23(54-2)5-7-27(20)56-29;/h4-7,12-16,21,45-46H,8-11,17-18H2,1-3H3,(H,44,50);1H/t21-;/m1./s1
InChIKeyXCVLBLXOZOTYQF-ZMBIFBSDSA-N
MW843.64 g/mol
LogP2.78
Rot. Bonds7

About methyl (8S)-8-(chloromethyl)-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-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-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-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 10557481) has the molecular formula C39H35Cl2F3N6O8 and a molecular weight of 843.64 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-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-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-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 CID10557481
Molecular FormulaC39H35Cl2F3N6O8
Molecular Weight843.64 g/mol
Exact Mass842.18
IUPAC Namemethyl (8S)-8-(chloromethyl)-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-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)c3cc4cc(OC)ccc4o3)ccc2[nH]1.[Cl-]
InChIInChI=1S/C39H34ClF3N6O8.ClH/c1-47-8-10-48(11-9-47)38(53)57-28-16-26-30(31-32(37(52)55-3)34(39(41,42)43)46-33(28)31)21(17-40)18-49(26)36(51)25-14-19-12-22(4-6-24(19)45-25)44-35(50)29-15-20-13-23(54-2)5-7-27(20)56-29;/h4-7,12-16,21,45-46H,8-11,17-18H2,1-3H3,(H,44,50);1H/t21-;/m1./s1
InChIKeyXCVLBLXOZOTYQF-ZMBIFBSDSA-N
XLogP2.78
TPSA163.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500843.64
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (8S)-8-(chloromethyl)-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-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-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-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-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-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 10557481) is methyl (8S)-8-(chloromethyl)-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-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-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-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-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-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)c3cc4cc(OC)ccc4o3)ccc2[nH]1.[Cl-].
What is the InChIKey of methyl (8S)-8-(chloromethyl)-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-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 XCVLBLXOZOTYQF-ZMBIFBSDSA-N. The full InChI is InChI=1S/C39H34ClF3N6O8.ClH/c1-47-8-10-48(11-9-47)38(53)57-28-16-26-30(31-32(37(52)55-3)34(39(41,42)43)46-33(28)31)21(17-40)18-49(26)36(51)25-14-19-12-22(4-6-24(19)45-25)44-35(50)29-15-20-13-23(54-2)5-7-27(20)56-29;/h4-7,12-16,21,45-46H,8-11,17-18H2,1-3H3,(H,44,50);1H/t21-;/m1./s1.
What are the key properties of methyl (8S)-8-(chloromethyl)-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-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-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-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 843.64 g/mol, XLogP of 2.78, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-8-(chloromethyl)-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-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 10557481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).