S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate

C34H27N5O8S — CID 91828264

IUPACS-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate
SMILESCOc1cc2[nH]c(C(=O)n3ccc4c5cc(C(=O)N6CCc7c6c(O)c(OC)c6[nH]c(C(=O)SC)cc76)[nH]c5c(O)cc43)cc2cc1O
InChIInChI=1S/C34H27N5O8S/c1-46-26-12-19-14(9-24(26)40)8-20(35-19)32(43)38-6-4-15-17-10-21(36-27(17)25(41)13-23(15)38)33(44)39-7-5-16-18-11-22(34(45)48-3)37-28(18)31(47-2)30(42)29(16)39/h4,6,8-13,35-37,40-42H,5,7H2,1-3H3
InChIKeySGORHDMZLHXJRN-UHFFFAOYSA-N
MW665.68 g/mol
LogP5.61
Rot. Bonds5

About S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate

S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate (PubChem CID 91828264) has the molecular formula C34H27N5O8S and a molecular weight of 665.68 g/mol. Its IUPAC name is S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate.

Molecular Properties

Compound NameS-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate
PubChem CID91828264
Molecular FormulaC34H27N5O8S
Molecular Weight665.68 g/mol
Exact Mass665.16
IUPAC NameS-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate
SMILESCOc1cc2[nH]c(C(=O)n3ccc4c5cc(C(=O)N6CCc7c6c(O)c(OC)c6[nH]c(C(=O)SC)cc76)[nH]c5c(O)cc43)cc2cc1O
InChIInChI=1S/C34H27N5O8S/c1-46-26-12-19-14(9-24(26)40)8-20(35-19)32(43)38-6-4-15-17-10-21(36-27(17)25(41)13-23(15)38)33(44)39-7-5-16-18-11-22(34(45)48-3)37-28(18)31(47-2)30(42)29(16)39/h4,6,8-13,35-37,40-42H,5,7H2,1-3H3
InChIKeySGORHDMZLHXJRN-UHFFFAOYSA-N
XLogP5.61
TPSA185.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.68
LogP ≤ 55.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate?
The IUPAC name of S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate (CID 91828264) is S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate.
What is the SMILES notation for S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate?
The canonical SMILES for S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate is COc1cc2[nH]c(C(=O)n3ccc4c5cc(C(=O)N6CCc7c6c(O)c(OC)c6[nH]c(C(=O)SC)cc76)[nH]c5c(O)cc43)cc2cc1O.
What is the InChIKey of S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate?
The InChIKey is SGORHDMZLHXJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N5O8S/c1-46-26-12-19-14(9-24(26)40)8-20(35-19)32(43)38-6-4-15-17-10-21(36-27(17)25(41)13-23(15)38)33(44)39-7-5-16-18-11-22(34(45)48-3)37-28(18)31(47-2)30(42)29(16)39/h4,6,8-13,35-37,40-42H,5,7H2,1-3H3.
What are the key properties of S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate?
S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate has a molecular weight of 665.68 g/mol, XLogP of 5.61, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate is sourced from PubChem (CID 91828264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).