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

C39H34ClF3N6O8 — CID 10819336

IUPACmethyl (8S)-8-(chloromethyl)-6-[5-[(6-methoxy-1-benzofuran-2-carbonyl)amino]-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@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4ccc(OC)cc4o3)ccc2[nH]1
InChIInChI=1S/C39H34ClF3N6O8/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)25-13-20-12-22(5-7-24(20)45-25)44-35(50)29-14-19-4-6-23(54-2)15-27(19)56-29/h4-7,12-16,21,45-46H,8-11,17-18H2,1-3H3,(H,44,50)/t21-/m1/s1
InChIKeyFJKURHXGZPYFHE-OAQYLSRUSA-N
MW807.18 g/mol
LogP7.19
Rot. Bonds7

About methyl (8S)-8-(chloromethyl)-6-[5-[(6-methoxy-1-benzofuran-2-carbonyl)amino]-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-[(6-methoxy-1-benzofuran-2-carbonyl)amino]-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 10819336) has the molecular formula C39H34ClF3N6O8 and a molecular weight of 807.18 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-6-[5-[(6-methoxy-1-benzofuran-2-carbonyl)amino]-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 (8S)-8-(chloromethyl)-6-[5-[(6-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
PubChem CID10819336
Molecular FormulaC39H34ClF3N6O8
Molecular Weight807.18 g/mol
Exact Mass806.21
IUPAC Namemethyl (8S)-8-(chloromethyl)-6-[5-[(6-methoxy-1-benzofuran-2-carbonyl)amino]-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@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4ccc(OC)cc4o3)ccc2[nH]1
InChIInChI=1S/C39H34ClF3N6O8/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)25-13-20-12-22(5-7-24(20)45-25)44-35(50)29-14-19-4-6-23(54-2)15-27(19)56-29/h4-7,12-16,21,45-46H,8-11,17-18H2,1-3H3,(H,44,50)/t21-/m1/s1
InChIKeyFJKURHXGZPYFHE-OAQYLSRUSA-N
XLogP7.19
TPSA162.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.18
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (8S)-8-(chloromethyl)-6-[5-[(6-methoxy-1-benzofuran-2-carbonyl)amino]-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 (8S)-8-(chloromethyl)-6-[5-[(6-methoxy-1-benzofuran-2-carbonyl)amino]-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-[(6-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 10819336) is methyl (8S)-8-(chloromethyl)-6-[5-[(6-methoxy-1-benzofuran-2-carbonyl)amino]-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-[(6-methoxy-1-benzofuran-2-carbonyl)amino]-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-[(6-methoxy-1-benzofuran-2-carbonyl)amino]-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)c3cc4ccc(OC)cc4o3)ccc2[nH]1.
What is the InChIKey of methyl (8S)-8-(chloromethyl)-6-[5-[(6-methoxy-1-benzofuran-2-carbonyl)amino]-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 FJKURHXGZPYFHE-OAQYLSRUSA-N. The full InChI is InChI=1S/C39H34ClF3N6O8/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)25-13-20-12-22(5-7-24(20)45-25)44-35(50)29-14-19-4-6-23(54-2)15-27(19)56-29/h4-7,12-16,21,45-46H,8-11,17-18H2,1-3H3,(H,44,50)/t21-/m1/s1.
What are the key properties of methyl (8S)-8-(chloromethyl)-6-[5-[(6-methoxy-1-benzofuran-2-carbonyl)amino]-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-[(6-methoxy-1-benzofuran-2-carbonyl)amino]-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 807.18 g/mol, XLogP of 7.19, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-8-(chloromethyl)-6-[5-[(6-methoxy-1-benzofuran-2-carbonyl)amino]-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 10819336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).