methyl (8S)-8-(bromomethyl)-6-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1-benzofuran-2-carbonyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C49H59BrN8O14 — CID 59274180

IUPACmethyl (8S)-8-(bromomethyl)-6-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1-benzofuran-2-carbonyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCOC(=O)c1c(C)[nH]c2c(OC(=O)N3CCN(C)CC3)cc3c(c12)[C@H](CBr)CN3C(=O)c1cc2cc(/C(C)=N/NC(=O)CCOCCOCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)ccc2o1
InChIInChI=1S/C49H59BrN8O14/c1-30(53-54-40(60)10-17-67-19-21-69-23-24-70-22-20-68-18-11-51-39(59)9-12-57-41(61)7-8-42(57)62)32-5-6-36-33(25-32)26-38(71-36)47(63)58-29-34(28-50)44-35(58)27-37(72-49(65)56-15-13-55(3)14-16-56)46-45(44)43(31(2)52-46)48(64)66-4/h5-8,25-27,34,52H,9-24,28-29H2,1-4H3,(H,51,59)(H,54,60)/b53-30+/t34-/m1/s1
InChIKeyQGGINAROYCONIU-PCGHDJOZSA-N
MW1063.96 g/mol
LogP3.62
Rot. Bonds24

About methyl (8S)-8-(bromomethyl)-6-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1-benzofuran-2-carbonyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

methyl (8S)-8-(bromomethyl)-6-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1-benzofuran-2-carbonyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 59274180) has the molecular formula C49H59BrN8O14 and a molecular weight of 1063.96 g/mol. Its IUPAC name is methyl (8S)-8-(bromomethyl)-6-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1-benzofuran-2-carbonyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-8-(bromomethyl)-6-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1-benzofuran-2-carbonyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
PubChem CID59274180
Molecular FormulaC49H59BrN8O14
Molecular Weight1063.96 g/mol
Exact Mass1062.33
IUPAC Namemethyl (8S)-8-(bromomethyl)-6-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1-benzofuran-2-carbonyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCOC(=O)c1c(C)[nH]c2c(OC(=O)N3CCN(C)CC3)cc3c(c12)[C@H](CBr)CN3C(=O)c1cc2cc(/C(C)=N/NC(=O)CCOCCOCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)ccc2o1
InChIInChI=1S/C49H59BrN8O14/c1-30(53-54-40(60)10-17-67-19-21-69-23-24-70-22-20-68-18-11-51-39(59)9-12-57-41(61)7-8-42(57)62)32-5-6-36-33(25-32)26-38(71-36)47(63)58-29-34(28-50)44-35(58)27-37(72-49(65)56-15-13-55(3)14-16-56)46-45(44)43(31(2)52-46)48(64)66-4/h5-8,25-27,34,52H,9-24,28-29H2,1-4H3,(H,51,59)(H,54,60)/b53-30+/t34-/m1/s1
InChIKeyQGGINAROYCONIU-PCGHDJOZSA-N
XLogP3.62
TPSA253.18 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.96
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (8S)-8-(bromomethyl)-6-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1-benzofuran-2-carbonyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-8-(bromomethyl)-6-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1-benzofuran-2-carbonyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The IUPAC name of methyl (8S)-8-(bromomethyl)-6-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1-benzofuran-2-carbonyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 59274180) is methyl (8S)-8-(bromomethyl)-6-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1-benzofuran-2-carbonyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.
What is the SMILES notation for methyl (8S)-8-(bromomethyl)-6-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1-benzofuran-2-carbonyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The canonical SMILES for methyl (8S)-8-(bromomethyl)-6-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1-benzofuran-2-carbonyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is COC(=O)c1c(C)[nH]c2c(OC(=O)N3CCN(C)CC3)cc3c(c12)[C@H](CBr)CN3C(=O)c1cc2cc(/C(C)=N/NC(=O)CCOCCOCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)ccc2o1.
What is the InChIKey of methyl (8S)-8-(bromomethyl)-6-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1-benzofuran-2-carbonyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The InChIKey is QGGINAROYCONIU-PCGHDJOZSA-N. The full InChI is InChI=1S/C49H59BrN8O14/c1-30(53-54-40(60)10-17-67-19-21-69-23-24-70-22-20-68-18-11-51-39(59)9-12-57-41(61)7-8-42(57)62)32-5-6-36-33(25-32)26-38(71-36)47(63)58-29-34(28-50)44-35(58)27-37(72-49(65)56-15-13-55(3)14-16-56)46-45(44)43(31(2)52-46)48(64)66-4/h5-8,25-27,34,52H,9-24,28-29H2,1-4H3,(H,51,59)(H,54,60)/b53-30+/t34-/m1/s1.
What are the key properties of methyl (8S)-8-(bromomethyl)-6-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1-benzofuran-2-carbonyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
methyl (8S)-8-(bromomethyl)-6-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1-benzofuran-2-carbonyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 1063.96 g/mol, XLogP of 3.62, 24 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-8-(bromomethyl)-6-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1-benzofuran-2-carbonyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 59274180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).