S-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate

C35H29N5O8S — CID 10078271

IUPACS-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate
SMILESCOc1cc2cc(C(=O)N3CC4CC45C3=CC(=O)c3[nH]c(C(=O)N4CCc6c4c(O)c(OC)c4[nH]c(SC(C)=O)cc64)cc35)[nH]c2cc1O
InChIInChI=1S/C35H29N5O8S/c1-14(41)49-27-8-18-17-4-5-39(30(17)31(44)32(48-3)28(18)38-27)33(45)22-9-19-29(37-22)24(43)11-26-35(19)12-16(35)13-40(26)34(46)21-6-15-7-25(47-2)23(42)10-20(15)36-21/h6-11,16,36-38,42,44H,4-5,12-13H2,1-3H3
InChIKeyCJTUMLYXLYEBOO-UHFFFAOYSA-N
MW679.71 g/mol
LogP4.74
Rot. Bonds5

About S-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate

S-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate (PubChem CID 10078271) has the molecular formula C35H29N5O8S and a molecular weight of 679.71 g/mol. Its IUPAC name is S-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate
PubChem CID10078271
Molecular FormulaC35H29N5O8S
Molecular Weight679.71 g/mol
Exact Mass679.17
IUPAC NameS-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate
SMILESCOc1cc2cc(C(=O)N3CC4CC45C3=CC(=O)c3[nH]c(C(=O)N4CCc6c4c(O)c(OC)c4[nH]c(SC(C)=O)cc64)cc35)[nH]c2cc1O
InChIInChI=1S/C35H29N5O8S/c1-14(41)49-27-8-18-17-4-5-39(30(17)31(44)32(48-3)28(18)38-27)33(45)22-9-19-29(37-22)24(43)11-26-35(19)12-16(35)13-40(26)34(46)21-6-15-7-25(47-2)23(42)10-20(15)36-21/h6-11,16,36-38,42,44H,4-5,12-13H2,1-3H3
InChIKeyCJTUMLYXLYEBOO-UHFFFAOYSA-N
XLogP4.74
TPSA181.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.71
LogP ≤ 54.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze S-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate?
The IUPAC name of S-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate (CID 10078271) is S-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate.
What is the SMILES notation for S-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate?
The canonical SMILES for S-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate is COc1cc2cc(C(=O)N3CC4CC45C3=CC(=O)c3[nH]c(C(=O)N4CCc6c4c(O)c(OC)c4[nH]c(SC(C)=O)cc64)cc35)[nH]c2cc1O.
What is the InChIKey of S-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate?
The InChIKey is CJTUMLYXLYEBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N5O8S/c1-14(41)49-27-8-18-17-4-5-39(30(17)31(44)32(48-3)28(18)38-27)33(45)22-9-19-29(37-22)24(43)11-26-35(19)12-16(35)13-40(26)34(46)21-6-15-7-25(47-2)23(42)10-20(15)36-21/h6-11,16,36-38,42,44H,4-5,12-13H2,1-3H3.
What are the key properties of S-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate?
S-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate has a molecular weight of 679.71 g/mol, XLogP of 4.74, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate is sourced from PubChem (CID 10078271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).