1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one

C22H25NO5 — CID 9177780

IUPAC1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCCCCOc1ccc(CN2C(=O)C3(OCCO3)c3ccccc32)cc1OC
InChIInChI=1S/C22H25NO5/c1-3-4-11-26-19-10-9-16(14-20(19)25-2)15-23-18-8-6-5-7-17(18)22(21(23)24)27-12-13-28-22/h5-10,14H,3-4,11-13,15H2,1-2H3
InChIKeyQHPYYMLIXUHFDA-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.62
Rot. Bonds7

About 1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one

1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 9177780) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID9177780
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCCCCOc1ccc(CN2C(=O)C3(OCCO3)c3ccccc32)cc1OC
InChIInChI=1S/C22H25NO5/c1-3-4-11-26-19-10-9-16(14-20(19)25-2)15-23-18-8-6-5-7-17(18)22(21(23)24)27-12-13-28-22/h5-10,14H,3-4,11-13,15H2,1-2H3
InChIKeyQHPYYMLIXUHFDA-UHFFFAOYSA-N
XLogP3.62
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178106
5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884339
1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884261
1'-[(4-butoxy-3-methoxyphenyl)methyl]-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177543
5'-butyl-1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177740
1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177486
1'-[2-(2-methoxyphenoxy)ethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 3161643
1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036178
1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889643
1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9177837
1'-[[4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884260
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444539

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 9177780) is 1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one is CCCCOc1ccc(CN2C(=O)C3(OCCO3)c3ccccc32)cc1OC.
What is the InChIKey of 1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is QHPYYMLIXUHFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-3-4-11-26-19-10-9-16(14-20(19)25-2)15-23-18-8-6-5-7-17(18)22(21(23)24)27-12-13-28-22/h5-10,14H,3-4,11-13,15H2,1-2H3.
What are the key properties of 1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 383.44 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 9177780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).