methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]amino]-2-oxoethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C53H68N6O14 — CID 59256309

IUPACmethyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]amino]-2-oxoethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)c2cc3cc(OCCN(C)C)ccc3o2)c2cc(OC(=O)N(C)CC(=O)N(C)/N=C(\C)c3ccc(OCCOCCOCCOCCOCCC(C)=O)cc3)c3[nH]c(C)c(C(=O)OC)c3c21
InChIInChI=1S/C53H68N6O14/c1-10-37-32-59(51(62)45-30-39-29-41(15-16-43(39)72-45)70-20-18-56(5)6)42-31-44(50-49(48(37)42)47(36(4)54-50)52(63)65-9)73-53(64)57(7)33-46(61)58(8)55-35(3)38-11-13-40(14-12-38)71-28-27-69-26-25-68-24-23-67-22-21-66-19-17-34(2)60/h11-16,29-31,37,54H,10,17-28,32-33H2,1-9H3/b55-35+/t37-/m1/s1
InChIKeyLQXQXRHUBJTQQC-ADJVZWMMSA-N
MW1013.15 g/mol
LogP6.84
Rot. Bonds28

About methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]amino]-2-oxoethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]amino]-2-oxoethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 59256309) has the molecular formula C53H68N6O14 and a molecular weight of 1013.15 g/mol. Its IUPAC name is methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]amino]-2-oxoethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]amino]-2-oxoethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
PubChem CID59256309
Molecular FormulaC53H68N6O14
Molecular Weight1013.15 g/mol
Exact Mass1012.48
IUPAC Namemethyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]amino]-2-oxoethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)c2cc3cc(OCCN(C)C)ccc3o2)c2cc(OC(=O)N(C)CC(=O)N(C)/N=C(\C)c3ccc(OCCOCCOCCOCCOCCC(C)=O)cc3)c3[nH]c(C)c(C(=O)OC)c3c21
InChIInChI=1S/C53H68N6O14/c1-10-37-32-59(51(62)45-30-39-29-41(15-16-43(39)72-45)70-20-18-56(5)6)42-31-44(50-49(48(37)42)47(36(4)54-50)52(63)65-9)73-53(64)57(7)33-46(61)58(8)55-35(3)38-11-13-40(14-12-38)71-28-27-69-26-25-68-24-23-67-22-21-66-19-17-34(2)60/h11-16,29-31,37,54H,10,17-28,32-33H2,1-9H3/b55-35+/t37-/m1/s1
InChIKeyLQXQXRHUBJTQQC-ADJVZWMMSA-N
XLogP6.84
TPSA213.44 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.15
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]amino]-2-oxoethyl]carbamoyl]oxy-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)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]amino]-2-oxoethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The IUPAC name of methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]amino]-2-oxoethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 59256309) is methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]amino]-2-oxoethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.
What is the SMILES notation for methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]amino]-2-oxoethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The canonical SMILES for methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]amino]-2-oxoethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is CC[C@@H]1CN(C(=O)c2cc3cc(OCCN(C)C)ccc3o2)c2cc(OC(=O)N(C)CC(=O)N(C)/N=C(\C)c3ccc(OCCOCCOCCOCCOCCC(C)=O)cc3)c3[nH]c(C)c(C(=O)OC)c3c21.
What is the InChIKey of methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]amino]-2-oxoethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The InChIKey is LQXQXRHUBJTQQC-ADJVZWMMSA-N. The full InChI is InChI=1S/C53H68N6O14/c1-10-37-32-59(51(62)45-30-39-29-41(15-16-43(39)72-45)70-20-18-56(5)6)42-31-44(50-49(48(37)42)47(36(4)54-50)52(63)65-9)73-53(64)57(7)33-46(61)58(8)55-35(3)38-11-13-40(14-12-38)71-28-27-69-26-25-68-24-23-67-22-21-66-19-17-34(2)60/h11-16,29-31,37,54H,10,17-28,32-33H2,1-9H3/b55-35+/t37-/m1/s1.
What are the key properties of methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]amino]-2-oxoethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]amino]-2-oxoethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 1013.15 g/mol, XLogP of 6.84, 28 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]amino]-2-oxoethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 59256309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).