1'-(cyclopropylmethyl)-5'-(2-methylaziridin-1-yl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one

C18H22N2O5S — CID 90654971

IUPAC1'-(cyclopropylmethyl)-5'-(2-methylaziridin-1-yl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCC1CN1S(=O)(=O)c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1
InChIInChI=1S/C18H22N2O5S/c1-12-10-20(12)26(22,23)14-5-6-16-15(9-14)18(24-7-2-8-25-18)17(21)19(16)11-13-3-4-13/h5-6,9,12-13H,2-4,7-8,10-11H2,1H3
InChIKeyBOOUZFJYELIOBP-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.43
Rot. Bonds4

About 1'-(cyclopropylmethyl)-5'-(2-methylaziridin-1-yl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one

1'-(cyclopropylmethyl)-5'-(2-methylaziridin-1-yl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 90654971) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-5'-(2-methylaziridin-1-yl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-5'-(2-methylaziridin-1-yl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID90654971
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name1'-(cyclopropylmethyl)-5'-(2-methylaziridin-1-yl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCC1CN1S(=O)(=O)c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1
InChIInChI=1S/C18H22N2O5S/c1-12-10-20(12)26(22,23)14-5-6-16-15(9-14)18(24-7-2-8-25-18)17(21)19(16)11-13-3-4-13/h5-6,9,12-13H,2-4,7-8,10-11H2,1H3
InChIKeyBOOUZFJYELIOBP-UHFFFAOYSA-N
XLogP1.43
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-5'-(2-methylaziridin-1-yl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-(cyclopropylmethyl)-5'-(2-methylaziridin-1-yl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one (CID 90654971) is 1'-(cyclopropylmethyl)-5'-(2-methylaziridin-1-yl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(cyclopropylmethyl)-5'-(2-methylaziridin-1-yl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(cyclopropylmethyl)-5'-(2-methylaziridin-1-yl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one is CC1CN1S(=O)(=O)c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1.
What is the InChIKey of 1'-(cyclopropylmethyl)-5'-(2-methylaziridin-1-yl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is BOOUZFJYELIOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-12-10-20(12)26(22,23)14-5-6-16-15(9-14)18(24-7-2-8-25-18)17(21)19(16)11-13-3-4-13/h5-6,9,12-13H,2-4,7-8,10-11H2,1H3.
What are the key properties of 1'-(cyclopropylmethyl)-5'-(2-methylaziridin-1-yl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-(cyclopropylmethyl)-5'-(2-methylaziridin-1-yl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 378.45 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)-5'-(2-methylaziridin-1-yl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 90654971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).