5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

C24H28ClNO5 — CID 18884339

IUPAC5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCCCOc1ccc(CN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1OC
InChIInChI=1S/C24H28ClNO5/c1-3-4-5-11-29-21-10-7-17(14-22(21)28-2)16-26-20-9-8-18(25)15-19(20)24(23(26)27)30-12-6-13-31-24/h7-10,14-15H,3-6,11-13,16H2,1-2H3
InChIKeyQQFIRGHGLFBAJD-UHFFFAOYSA-N
MW445.94 g/mol
LogP5.05
Rot. Bonds8

About 5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 18884339) has the molecular formula C24H28ClNO5 and a molecular weight of 445.94 g/mol. Its IUPAC name is 5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID18884339
Molecular FormulaC24H28ClNO5
Molecular Weight445.94 g/mol
Exact Mass445.17
IUPAC Name5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCCCOc1ccc(CN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1OC
InChIInChI=1S/C24H28ClNO5/c1-3-4-5-11-29-21-10-7-17(14-22(21)28-2)16-26-20-9-8-18(25)15-19(20)24(23(26)27)30-12-6-13-31-24/h7-10,14-15H,3-6,11-13,16H2,1-2H3
InChIKeyQQFIRGHGLFBAJD-UHFFFAOYSA-N
XLogP5.05
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.94
LogP ≤ 55.05
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'-butyl-1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177740
1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9177780
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
5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18889511
1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177486
1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884261
1'-[(4-hexoxyphenyl)methyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9177837
5'-chloro-1'-[(2-chlorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9196256
1'-[2-(4-acetylphenoxy)ethyl]-5'-chlorospiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177608

Frequently Asked Questions

What is the IUPAC name of 5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 18884339) is 5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is CCCCCOc1ccc(CN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1OC.
What is the InChIKey of 5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is QQFIRGHGLFBAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO5/c1-3-4-5-11-29-21-10-7-17(14-22(21)28-2)16-26-20-9-8-18(25)15-19(20)24(23(26)27)30-12-6-13-31-24/h7-10,14-15H,3-6,11-13,16H2,1-2H3.
What are the key properties of 5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 445.94 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chloro-1'-[(3-methoxy-4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 18884339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).