2-[2-[3-[4-[1-[2-(2-methylsulfonyloxyethoxy)ethyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl methanesulfonate

C30H33N3O10S2 — CID 23529128

IUPAC2-[2-[3-[4-[1-[2-(2-methylsulfonyloxyethoxy)ethyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCn1cc(C2=C(c3cn(CCOCCOS(C)(=O)=O)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C30H33N3O10S2/c1-44(36,37)42-17-15-40-13-11-32-19-23(21-7-3-5-9-25(21)32)27-28(30(35)31-29(27)34)24-20-33(26-10-6-4-8-22(24)26)12-14-41-16-18-43-45(2,38)39/h3-10,19-20H,11-18H2,1-2H3,(H,31,34,35)
InChIKeyYVUUHNOVGBPTQW-UHFFFAOYSA-N
MW659.74 g/mol
LogP2.15
Rot. Bonds16

About 2-[2-[3-[4-[1-[2-(2-methylsulfonyloxyethoxy)ethyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl methanesulfonate

2-[2-[3-[4-[1-[2-(2-methylsulfonyloxyethoxy)ethyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl methanesulfonate (PubChem CID 23529128) has the molecular formula C30H33N3O10S2 and a molecular weight of 659.74 g/mol. Its IUPAC name is 2-[2-[3-[4-[1-[2-(2-methylsulfonyloxyethoxy)ethyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[3-[4-[1-[2-(2-methylsulfonyloxyethoxy)ethyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl methanesulfonate
PubChem CID23529128
Molecular FormulaC30H33N3O10S2
Molecular Weight659.74 g/mol
Exact Mass659.16
IUPAC Name2-[2-[3-[4-[1-[2-(2-methylsulfonyloxyethoxy)ethyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCn1cc(C2=C(c3cn(CCOCCOS(C)(=O)=O)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C30H33N3O10S2/c1-44(36,37)42-17-15-40-13-11-32-19-23(21-7-3-5-9-25(21)32)27-28(30(35)31-29(27)34)24-20-33(26-10-6-4-8-22(24)26)12-14-41-16-18-43-45(2,38)39/h3-10,19-20H,11-18H2,1-2H3,(H,31,34,35)
InChIKeyYVUUHNOVGBPTQW-UHFFFAOYSA-N
XLogP2.15
TPSA161.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-[1-[2-(2-methylsulfonyloxyethoxy)ethyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-[3-[4-[1-[2-(2-methylsulfonyloxyethoxy)ethyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl methanesulfonate (CID 23529128) is 2-[2-[3-[4-[1-[2-(2-methylsulfonyloxyethoxy)ethyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[3-[4-[1-[2-(2-methylsulfonyloxyethoxy)ethyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[3-[4-[1-[2-(2-methylsulfonyloxyethoxy)ethyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOCCn1cc(C2=C(c3cn(CCOCCOS(C)(=O)=O)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 2-[2-[3-[4-[1-[2-(2-methylsulfonyloxyethoxy)ethyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl methanesulfonate?
The InChIKey is YVUUHNOVGBPTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O10S2/c1-44(36,37)42-17-15-40-13-11-32-19-23(21-7-3-5-9-25(21)32)27-28(30(35)31-29(27)34)24-20-33(26-10-6-4-8-22(24)26)12-14-41-16-18-43-45(2,38)39/h3-10,19-20H,11-18H2,1-2H3,(H,31,34,35).
What are the key properties of 2-[2-[3-[4-[1-[2-(2-methylsulfonyloxyethoxy)ethyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl methanesulfonate?
2-[2-[3-[4-[1-[2-(2-methylsulfonyloxyethoxy)ethyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl methanesulfonate has a molecular weight of 659.74 g/mol, XLogP of 2.15, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-[1-[2-(2-methylsulfonyloxyethoxy)ethyl]indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 23529128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).