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

C16H21NO3 — CID 18889437

IUPAC1'-butyl-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCCN1C(=O)C2(OCCCO2)c2cccc(C)c21
InChIInChI=1S/C16H21NO3/c1-3-4-9-17-14-12(2)7-5-8-13(14)16(15(17)18)19-10-6-11-20-16/h5,7-8H,3-4,6,9-11H2,1-2H3
InChIKeyMYIXIHLIMLYJOL-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.73
Rot. Bonds3

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

1'-butyl-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 18889437) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1'-butyl-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-butyl-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID18889437
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1'-butyl-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCCN1C(=O)C2(OCCCO2)c2cccc(C)c21
InChIInChI=1S/C16H21NO3/c1-3-4-9-17-14-12(2)7-5-8-13(14)16(15(17)18)19-10-6-11-20-16/h5,7-8H,3-4,6,9-11H2,1-2H3
InChIKeyMYIXIHLIMLYJOL-UHFFFAOYSA-N
XLogP2.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(hydroxymethyl)-1'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 583365
3-(2'-Oxospiro[[1,3]dioxolane-2,3'-indolin]-1'-yl)propanenitrile
CID 600599
1'-Allyl-5'-methylspiro[[1,3]dioxolane-2,3'-indolin]-2'-one
CID 690354
4-methylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 2921040
5,5-dimethylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 609514
6-Prop-2-ynylspiro[1,3-dioxolane-2,3'-indoline]-7-one
CID 699047
1'-[(2-Chloro-4-fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 4139750
1'-Allyl-5'-methylspiro[[1,3]dioxane-2,3'-indolin]-2'-one
CID 781761
Ethyl 2-(5'-bromo-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetate
CID 1110230
13-Methyl-7-prop-2-enylspiro[1,3-dioxane-2,3'-indoline]-8-one
CID 2986591
5-(hydroxymethyl)-7'-methyl-5-nitrospiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 5295811
5',7'-dimethylspiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one
CID 7013279

Frequently Asked Questions

What is the IUPAC name of 1'-butyl-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-butyl-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one (CID 18889437) is 1'-butyl-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-butyl-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-butyl-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one is CCCCN1C(=O)C2(OCCCO2)c2cccc(C)c21.
What is the InChIKey of 1'-butyl-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is MYIXIHLIMLYJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-4-9-17-14-12(2)7-5-8-13(14)16(15(17)18)19-10-6-11-20-16/h5,7-8H,3-4,6,9-11H2,1-2H3.
What are the key properties of 1'-butyl-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-butyl-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 275.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-butyl-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 18889437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).