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

C35H29N5O8S — CID 91828265

IUPACS-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-8-methyl-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)n3cc(C)c4c5cc(C(=O)N6CCc7c6c(O)c(OC)c6[nH]c(C(=O)SC)cc76)[nH]c5c(O)cc43)cc2cc1O
InChIInChI=1S/C35H29N5O8S/c1-14-13-40(34(45)20-7-15-8-24(41)26(47-2)11-19(15)36-20)23-12-25(42)28-18(27(14)23)10-21(37-28)33(44)39-6-5-16-17-9-22(35(46)49-4)38-29(17)32(48-3)31(43)30(16)39/h7-13,36-38,41-43H,5-6H2,1-4H3
InChIKeySNIKUAHTCDOHBZ-UHFFFAOYSA-N
MW679.71 g/mol
LogP5.92
Rot. Bonds5

About S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-8-methyl-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)-8-methyl-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate (PubChem CID 91828265) has the molecular formula C35H29N5O8S and a molecular weight of 679.71 g/mol. Its IUPAC name is S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-8-methyl-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)-8-methyl-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate
PubChem CID91828265
Molecular FormulaC35H29N5O8S
Molecular Weight679.71 g/mol
Exact Mass679.17
IUPAC NameS-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-8-methyl-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)n3cc(C)c4c5cc(C(=O)N6CCc7c6c(O)c(OC)c6[nH]c(C(=O)SC)cc76)[nH]c5c(O)cc43)cc2cc1O
InChIInChI=1S/C35H29N5O8S/c1-14-13-40(34(45)20-7-15-8-24(41)26(47-2)11-19(15)36-20)23-12-25(42)28-18(27(14)23)10-21(37-28)33(44)39-6-5-16-17-9-22(35(46)49-4)38-29(17)32(48-3)31(43)30(16)39/h7-13,36-38,41-43H,5-6H2,1-4H3
InChIKeySNIKUAHTCDOHBZ-UHFFFAOYSA-N
XLogP5.92
TPSA185.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.71
LogP ≤ 55.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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)-8-methyl-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)-8-methyl-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate (CID 91828265) is S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-8-methyl-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)-8-methyl-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)-8-methyl-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)n3cc(C)c4c5cc(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)-8-methyl-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate?
The InChIKey is SNIKUAHTCDOHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N5O8S/c1-14-13-40(34(45)20-7-15-8-24(41)26(47-2)11-19(15)36-20)23-12-25(42)28-18(27(14)23)10-21(37-28)33(44)39-6-5-16-17-9-22(35(46)49-4)38-29(17)32(48-3)31(43)30(16)39/h7-13,36-38,41-43H,5-6H2,1-4H3.
What are the key properties of S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-8-methyl-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)-8-methyl-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 679.71 g/mol, XLogP of 5.92, 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)-8-methyl-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 91828265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).