1'-butyl-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one

C17H23NO3 — CID 9177518

IUPAC1'-butyl-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCCN1C(=O)C2(OCCCO2)c2cc(C)cc(C)c21
InChIInChI=1S/C17H23NO3/c1-4-5-7-18-15-13(3)10-12(2)11-14(15)17(16(18)19)20-8-6-9-21-17/h10-11H,4-9H2,1-3H3
InChIKeyNULQSORVZXAHNW-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.04
Rot. Bonds3

About 1'-butyl-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one

1'-butyl-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 9177518) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1'-butyl-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-butyl-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID9177518
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1'-butyl-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCCN1C(=O)C2(OCCCO2)c2cc(C)cc(C)c21
InChIInChI=1S/C17H23NO3/c1-4-5-7-18-15-13(3)10-12(2)11-14(15)17(16(18)19)20-8-6-9-21-17/h10-11H,4-9H2,1-3H3
InChIKeyNULQSORVZXAHNW-UHFFFAOYSA-N
XLogP3.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-butyl-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-butyl-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one (CID 9177518) is 1'-butyl-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-butyl-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-butyl-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one is CCCCN1C(=O)C2(OCCCO2)c2cc(C)cc(C)c21.
What is the InChIKey of 1'-butyl-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is NULQSORVZXAHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-5-7-18-15-13(3)10-12(2)11-14(15)17(16(18)19)20-8-6-9-21-17/h10-11H,4-9H2,1-3H3.
What are the key properties of 1'-butyl-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-butyl-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 289.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-butyl-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 9177518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).