1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one

C23H27NO4 — CID 18884320

IUPAC1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCCOc1ccccc1CN1C(=O)C2(OCCCO2)c2cccc(C)c21
InChIInChI=1S/C23H27NO4/c1-3-4-13-26-20-12-6-5-10-18(20)16-24-21-17(2)9-7-11-19(21)23(22(24)25)27-14-8-15-28-23/h5-7,9-12H,3-4,8,13-16H2,1-2H3
InChIKeyOGIQYCBFNUKANT-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.31
Rot. Bonds6

About 1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one

1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 18884320) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID18884320
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCCOc1ccccc1CN1C(=O)C2(OCCCO2)c2cccc(C)c21
InChIInChI=1S/C23H27NO4/c1-3-4-13-26-20-12-6-5-10-18(20)16-24-21-17(2)9-7-11-19(21)23(22(24)25)27-14-8-15-28-23/h5-7,9-12H,3-4,8,13-16H2,1-2H3
InChIKeyOGIQYCBFNUKANT-UHFFFAOYSA-N
XLogP4.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one (CID 18884320) is 1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one is CCCCOc1ccccc1CN1C(=O)C2(OCCCO2)c2cccc(C)c21.
What is the InChIKey of 1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is OGIQYCBFNUKANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-3-4-13-26-20-12-6-5-10-18(20)16-24-21-17(2)9-7-11-19(21)23(22(24)25)27-14-8-15-28-23/h5-7,9-12H,3-4,8,13-16H2,1-2H3.
What are the key properties of 1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 381.47 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 18884320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).