5-[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione

C22H32N2O10S — CID 73354985

IUPAC5-[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione
SMILESCOC[C@@H]1C[C@@H](OCCOCCOCCOCCO)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIInChI=1S/C22H32N2O10S/c1-30-15-16-12-17(34-11-10-33-9-8-32-7-6-31-5-4-25)14-24(16)35(28,29)18-2-3-20-19(13-18)21(26)22(27)23-20/h2-3,13,16-17,25H,4-12,14-15H2,1H3,(H,23,26,27)/t16-,17+/m0/s1
InChIKeyLFWWHMQTYPOGNR-DLBZAZTESA-N
MW516.57 g/mol
LogP-0.34
Rot. Bonds16

About 5-[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione

5-[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione (PubChem CID 73354985) has the molecular formula C22H32N2O10S and a molecular weight of 516.57 g/mol. Its IUPAC name is 5-[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione
PubChem CID73354985
Molecular FormulaC22H32N2O10S
Molecular Weight516.57 g/mol
Exact Mass516.18
IUPAC Name5-[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione
SMILESCOC[C@@H]1C[C@@H](OCCOCCOCCOCCO)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIInChI=1S/C22H32N2O10S/c1-30-15-16-12-17(34-11-10-33-9-8-32-7-6-31-5-4-25)14-24(16)35(28,29)18-2-3-20-19(13-18)21(26)22(27)23-20/h2-3,13,16-17,25H,4-12,14-15H2,1H3,(H,23,26,27)/t16-,17+/m0/s1
InChIKeyLFWWHMQTYPOGNR-DLBZAZTESA-N
XLogP-0.34
TPSA149.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione?
The IUPAC name of 5-[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione (CID 73354985) is 5-[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione?
The canonical SMILES for 5-[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione is COC[C@@H]1C[C@@H](OCCOCCOCCOCCO)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2.
What is the InChIKey of 5-[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione?
The InChIKey is LFWWHMQTYPOGNR-DLBZAZTESA-N. The full InChI is InChI=1S/C22H32N2O10S/c1-30-15-16-12-17(34-11-10-33-9-8-32-7-6-31-5-4-25)14-24(16)35(28,29)18-2-3-20-19(13-18)21(26)22(27)23-20/h2-3,13,16-17,25H,4-12,14-15H2,1H3,(H,23,26,27)/t16-,17+/m0/s1.
What are the key properties of 5-[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione?
5-[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione has a molecular weight of 516.57 g/mol, XLogP of -0.34, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione is sourced from PubChem (CID 73354985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).