1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one

C22H24ClNO5 — CID 9178106

IUPAC1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCCCCOc1ccc(CN2C(=O)C3(OCCO3)c3cc(Cl)ccc32)cc1OC
InChIInChI=1S/C22H24ClNO5/c1-3-4-9-27-19-8-5-15(12-20(19)26-2)14-24-18-7-6-16(23)13-17(18)22(21(24)25)28-10-11-29-22/h5-8,12-13H,3-4,9-11,14H2,1-2H3
InChIKeyHZFULGRJXSWLHH-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.27
Rot. Bonds7

About 1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one

1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 9178106) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is 1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID9178106
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCCCCOc1ccc(CN2C(=O)C3(OCCO3)c3cc(Cl)ccc32)cc1OC
InChIInChI=1S/C22H24ClNO5/c1-3-4-9-27-19-8-5-15(12-20(19)26-2)14-24-18-7-6-16(23)13-17(18)22(21(24)25)28-10-11-29-22/h5-8,12-13H,3-4,9-11,14H2,1-2H3
InChIKeyHZFULGRJXSWLHH-UHFFFAOYSA-N
XLogP4.27
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.27
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

5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884339
1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9177780
5'-butyl-1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177740
5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 3161648
1'-[(2-butoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9196261
1'-[(4-butoxy-3-methoxyphenyl)methyl]-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177543
1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9177837
1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177486
5'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178126
5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18889511
5'-butyl-1'-[2-(2-chlorophenoxy)ethyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178297
5'-chloro-1'-[2-(2-chlorophenoxy)ethyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178118

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 9178106) is 1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one is CCCCOc1ccc(CN2C(=O)C3(OCCO3)c3cc(Cl)ccc32)cc1OC.
What is the InChIKey of 1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is HZFULGRJXSWLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-3-4-9-27-19-8-5-15(12-20(19)26-2)14-24-18-7-6-16(23)13-17(18)22(21(24)25)28-10-11-29-22/h5-8,12-13H,3-4,9-11,14H2,1-2H3.
What are the key properties of 1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one?
1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 417.89 g/mol, XLogP of 4.27, 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]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 9178106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).