3,4,5-triethoxy-2-[3-[3-(3,4,5-triethoxy-1H-indol-2-yl)propyltetrasulfanyl]propyl]-1H-indole

C34H48N2O6S4 — CID 151169815

IUPAC3,4,5-triethoxy-2-[3-[3-(3,4,5-triethoxy-1H-indol-2-yl)propyltetrasulfanyl]propyl]-1H-indole
SMILESCCOc1ccc2[nH]c(CCCSSSSCCCc3[nH]c4ccc(OCC)c(OCC)c4c3OCC)c(OCC)c2c1OCC
InChIInChI=1S/C34H48N2O6S4/c1-7-37-27-19-17-23-29(33(27)41-11-5)31(39-9-3)25(35-23)15-13-21-43-45-46-44-22-14-16-26-32(40-10-4)30-24(36-26)18-20-28(38-8-2)34(30)42-12-6/h17-20,35-36H,7-16,21-22H2,1-6H3
InChIKeyNCAOTRGUVQWROA-UHFFFAOYSA-N
MW709.03 g/mol
LogP10.28
Rot. Bonds23

About 3,4,5-triethoxy-2-[3-[3-(3,4,5-triethoxy-1H-indol-2-yl)propyltetrasulfanyl]propyl]-1H-indole

3,4,5-triethoxy-2-[3-[3-(3,4,5-triethoxy-1H-indol-2-yl)propyltetrasulfanyl]propyl]-1H-indole (PubChem CID 151169815) has the molecular formula C34H48N2O6S4 and a molecular weight of 709.03 g/mol. Its IUPAC name is 3,4,5-triethoxy-2-[3-[3-(3,4,5-triethoxy-1H-indol-2-yl)propyltetrasulfanyl]propyl]-1H-indole.

Molecular Properties

Compound Name3,4,5-triethoxy-2-[3-[3-(3,4,5-triethoxy-1H-indol-2-yl)propyltetrasulfanyl]propyl]-1H-indole
PubChem CID151169815
Molecular FormulaC34H48N2O6S4
Molecular Weight709.03 g/mol
Exact Mass708.24
IUPAC Name3,4,5-triethoxy-2-[3-[3-(3,4,5-triethoxy-1H-indol-2-yl)propyltetrasulfanyl]propyl]-1H-indole
SMILESCCOc1ccc2[nH]c(CCCSSSSCCCc3[nH]c4ccc(OCC)c(OCC)c4c3OCC)c(OCC)c2c1OCC
InChIInChI=1S/C34H48N2O6S4/c1-7-37-27-19-17-23-29(33(27)41-11-5)31(39-9-3)25(35-23)15-13-21-43-45-46-44-22-14-16-26-32(40-10-4)30-24(36-26)18-20-28(38-8-2)34(30)42-12-6/h17-20,35-36H,7-16,21-22H2,1-6H3
InChIKeyNCAOTRGUVQWROA-UHFFFAOYSA-N
XLogP10.28
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.03
LogP ≤ 510.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-2-[3-[3-(3,4,5-triethoxy-1H-indol-2-yl)propyltetrasulfanyl]propyl]-1H-indole?
The IUPAC name of 3,4,5-triethoxy-2-[3-[3-(3,4,5-triethoxy-1H-indol-2-yl)propyltetrasulfanyl]propyl]-1H-indole (CID 151169815) is 3,4,5-triethoxy-2-[3-[3-(3,4,5-triethoxy-1H-indol-2-yl)propyltetrasulfanyl]propyl]-1H-indole.
What is the SMILES notation for 3,4,5-triethoxy-2-[3-[3-(3,4,5-triethoxy-1H-indol-2-yl)propyltetrasulfanyl]propyl]-1H-indole?
The canonical SMILES for 3,4,5-triethoxy-2-[3-[3-(3,4,5-triethoxy-1H-indol-2-yl)propyltetrasulfanyl]propyl]-1H-indole is CCOc1ccc2[nH]c(CCCSSSSCCCc3[nH]c4ccc(OCC)c(OCC)c4c3OCC)c(OCC)c2c1OCC.
What is the InChIKey of 3,4,5-triethoxy-2-[3-[3-(3,4,5-triethoxy-1H-indol-2-yl)propyltetrasulfanyl]propyl]-1H-indole?
The InChIKey is NCAOTRGUVQWROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O6S4/c1-7-37-27-19-17-23-29(33(27)41-11-5)31(39-9-3)25(35-23)15-13-21-43-45-46-44-22-14-16-26-32(40-10-4)30-24(36-26)18-20-28(38-8-2)34(30)42-12-6/h17-20,35-36H,7-16,21-22H2,1-6H3.
What are the key properties of 3,4,5-triethoxy-2-[3-[3-(3,4,5-triethoxy-1H-indol-2-yl)propyltetrasulfanyl]propyl]-1H-indole?
3,4,5-triethoxy-2-[3-[3-(3,4,5-triethoxy-1H-indol-2-yl)propyltetrasulfanyl]propyl]-1H-indole has a molecular weight of 709.03 g/mol, XLogP of 10.28, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-2-[3-[3-(3,4,5-triethoxy-1H-indol-2-yl)propyltetrasulfanyl]propyl]-1H-indole is sourced from PubChem (CID 151169815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).