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

C42H49N5O9 — CID 59256311

IUPACmethyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]ethyl]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)CCN(C)C(=O)OCc3ccc(C)cc3)c3[nH]c(C)c(C(=O)OC)c3c21
InChIInChI=1S/C42H49N5O9/c1-9-28-23-47(39(48)34-21-29-20-30(14-15-32(29)55-34)53-19-18-44(4)5)31-22-33(38-37(36(28)31)35(26(3)43-38)40(49)52-8)56-42(51)46(7)17-16-45(6)41(50)54-24-27-12-10-25(2)11-13-27/h10-15,20-22,28,43H,9,16-19,23-24H2,1-8H3/t28-/m1/s1
InChIKeyLPARHEXCLCZMBW-MUUNZHRXSA-N
MW767.88 g/mol
LogP7.11
Rot. Bonds13

About methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]ethyl]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-[(4-methylphenyl)methoxycarbonyl]amino]ethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 59256311) has the molecular formula C42H49N5O9 and a molecular weight of 767.88 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-[(4-methylphenyl)methoxycarbonyl]amino]ethyl]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-[(4-methylphenyl)methoxycarbonyl]amino]ethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
PubChem CID59256311
Molecular FormulaC42H49N5O9
Molecular Weight767.88 g/mol
Exact Mass767.35
IUPAC Namemethyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]ethyl]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)CCN(C)C(=O)OCc3ccc(C)cc3)c3[nH]c(C)c(C(=O)OC)c3c21
InChIInChI=1S/C42H49N5O9/c1-9-28-23-47(39(48)34-21-29-20-30(14-15-32(29)55-34)53-19-18-44(4)5)31-22-33(38-37(36(28)31)35(26(3)43-38)40(49)52-8)56-42(51)46(7)17-16-45(6)41(50)54-24-27-12-10-25(2)11-13-27/h10-15,20-22,28,43H,9,16-19,23-24H2,1-8H3/t28-/m1/s1
InChIKeyLPARHEXCLCZMBW-MUUNZHRXSA-N
XLogP7.11
TPSA147.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.88
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]ethyl]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-[(4-methylphenyl)methoxycarbonyl]amino]ethyl]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-[(4-methylphenyl)methoxycarbonyl]amino]ethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 59256311) is methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-[methyl-[2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]ethyl]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-[(4-methylphenyl)methoxycarbonyl]amino]ethyl]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-[(4-methylphenyl)methoxycarbonyl]amino]ethyl]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)CCN(C)C(=O)OCc3ccc(C)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-[(4-methylphenyl)methoxycarbonyl]amino]ethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The InChIKey is LPARHEXCLCZMBW-MUUNZHRXSA-N. The full InChI is InChI=1S/C42H49N5O9/c1-9-28-23-47(39(48)34-21-29-20-30(14-15-32(29)55-34)53-19-18-44(4)5)31-22-33(38-37(36(28)31)35(26(3)43-38)40(49)52-8)56-42(51)46(7)17-16-45(6)41(50)54-24-27-12-10-25(2)11-13-27/h10-15,20-22,28,43H,9,16-19,23-24H2,1-8H3/t28-/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-[(4-methylphenyl)methoxycarbonyl]amino]ethyl]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-[(4-methylphenyl)methoxycarbonyl]amino]ethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 767.88 g/mol, XLogP of 7.11, 13 rotatable bonds, 1 hydrogen bond donors, and 10 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-[(4-methylphenyl)methoxycarbonyl]amino]ethyl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 59256311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).