4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one

C24H27Cl2NO4 — CID 18888600

IUPAC4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
SMILESCCCCCCOc1ccc(CN2C(=O)C(O)(CC(C)=O)c3c(Cl)ccc(Cl)c32)cc1
InChIInChI=1S/C24H27Cl2NO4/c1-3-4-5-6-13-31-18-9-7-17(8-10-18)15-27-22-20(26)12-11-19(25)21(22)24(30,23(27)29)14-16(2)28/h7-12,30H,3-6,13-15H2,1-2H3
InChIKeyGWNLFQYHQHKPHE-UHFFFAOYSA-N
MW464.39 g/mol
LogP5.67
Rot. Bonds10

About 4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one

4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one (PubChem CID 18888600) has the molecular formula C24H27Cl2NO4 and a molecular weight of 464.39 g/mol. Its IUPAC name is 4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one.

Molecular Properties

Compound Name4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
PubChem CID18888600
Molecular FormulaC24H27Cl2NO4
Molecular Weight464.39 g/mol
Exact Mass463.13
IUPAC Name4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
SMILESCCCCCCOc1ccc(CN2C(=O)C(O)(CC(C)=O)c3c(Cl)ccc(Cl)c32)cc1
InChIInChI=1S/C24H27Cl2NO4/c1-3-4-5-6-13-31-18-9-7-17(8-10-18)15-27-22-20(26)12-11-19(25)21(22)24(30,23(27)29)14-16(2)28/h7-12,30H,3-6,13-15H2,1-2H3
InChIKeyGWNLFQYHQHKPHE-UHFFFAOYSA-N
XLogP5.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,7-dichloro-3-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]-3-(2-oxopropyl)indol-2-one
CID 18888598
1-[(4-hexoxyphenyl)methyl]-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 18888365
6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 18888687
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3-(2-oxopropyl)indol-2-one
CID 51921804
4,7-dichloro-3-hydroxy-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 18888624
4',7'-dimethyl-1'-[(4-pentoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177481
3-hydroxy-4,7-dimethyl-1-[(4-methylphenyl)methyl]-3-(2-oxopropyl)indol-2-one
CID 18888423
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
N-[(3S)-1-[(4-hexoxyphenyl)methyl]-4,7-dimethyl-2-oxo-3H-indol-3-yl]acetamide
CID 9178621
3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one
CID 18888313
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one?
The IUPAC name of 4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one (CID 18888600) is 4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one.
What is the SMILES notation for 4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one?
The canonical SMILES for 4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one is CCCCCCOc1ccc(CN2C(=O)C(O)(CC(C)=O)c3c(Cl)ccc(Cl)c32)cc1.
What is the InChIKey of 4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one?
The InChIKey is GWNLFQYHQHKPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2NO4/c1-3-4-5-6-13-31-18-9-7-17(8-10-18)15-27-22-20(26)12-11-19(25)21(22)24(30,23(27)29)14-16(2)28/h7-12,30H,3-6,13-15H2,1-2H3.
What are the key properties of 4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one?
4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one has a molecular weight of 464.39 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one is sourced from PubChem (CID 18888600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).