1'-[(2-butoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one

C22H24ClNO4 — CID 9196261

IUPAC1'-[(2-butoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCCOc1ccccc1CN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21
InChIInChI=1S/C22H24ClNO4/c1-2-3-11-26-20-8-5-4-7-16(20)15-24-19-10-9-17(23)14-18(19)22(21(24)25)27-12-6-13-28-22/h4-5,7-10,14H,2-3,6,11-13,15H2,1H3
InChIKeyOZYQSXISIKMFTI-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.66
Rot. Bonds6

About 1'-[(2-butoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one

1'-[(2-butoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 9196261) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is 1'-[(2-butoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(2-butoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID9196261
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name1'-[(2-butoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCCOc1ccccc1CN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21
InChIInChI=1S/C22H24ClNO4/c1-2-3-11-26-20-8-5-4-7-16(20)15-24-19-10-9-17(23)14-18(19)22(21(24)25)27-12-6-13-28-22/h4-5,7-10,14H,2-3,6,11-13,15H2,1H3
InChIKeyOZYQSXISIKMFTI-UHFFFAOYSA-N
XLogP4.66
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1'-[(2-butoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5'-chloro-1'-[(2-chlorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9196256
5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884339
1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884320
1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178106
5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18889511
5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 3161648
5'-chloro-1'-[2-(2-chlorophenoxy)ethyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178118
1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884261
5'-chloro-1'-(2-naphthalen-1-yloxyethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178120
1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177608
5'-butyl-1'-[2-(2-chlorophenoxy)ethyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178297
5'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178126

Frequently Asked Questions

What is the IUPAC name of 1'-[(2-butoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[(2-butoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one (CID 9196261) is 1'-[(2-butoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(2-butoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[(2-butoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one is CCCCOc1ccccc1CN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21.
What is the InChIKey of 1'-[(2-butoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is OZYQSXISIKMFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4/c1-2-3-11-26-20-8-5-4-7-16(20)15-24-19-10-9-17(23)14-18(19)22(21(24)25)27-12-6-13-28-22/h4-5,7-10,14H,2-3,6,11-13,15H2,1H3.
What are the key properties of 1'-[(2-butoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-[(2-butoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 401.89 g/mol, XLogP of 4.66, 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]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 9196261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).