1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one

C23H25Cl2NO5 — CID 18888667

IUPAC1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one
SMILESCCCCOc1ccc(CN2C(=O)C(O)(CC(C)=O)c3ccc(Cl)c(Cl)c32)cc1OC
InChIInChI=1S/C23H25Cl2NO5/c1-4-5-10-31-18-9-6-15(11-19(18)30-3)13-26-21-16(7-8-17(24)20(21)25)23(29,22(26)28)12-14(2)27/h6-9,11,29H,4-5,10,12-13H2,1-3H3
InChIKeyXQRHSZOYENDROY-UHFFFAOYSA-N
MW466.36 g/mol
LogP4.89
Rot. Bonds9

About 1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one

1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one (PubChem CID 18888667) has the molecular formula C23H25Cl2NO5 and a molecular weight of 466.36 g/mol. Its IUPAC name is 1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one.

Molecular Properties

Compound Name1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one
PubChem CID18888667
Molecular FormulaC23H25Cl2NO5
Molecular Weight466.36 g/mol
Exact Mass465.11
IUPAC Name1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one
SMILESCCCCOc1ccc(CN2C(=O)C(O)(CC(C)=O)c3ccc(Cl)c(Cl)c32)cc1OC
InChIInChI=1S/C23H25Cl2NO5/c1-4-5-10-31-18-9-6-15(11-19(18)30-3)13-26-21-16(7-8-17(24)20(21)25)23(29,22(26)28)12-14(2)27/h6-9,11,29H,4-5,10,12-13H2,1-3H3
InChIKeyXQRHSZOYENDROY-UHFFFAOYSA-N
XLogP4.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,7-dichloro-3-hydroxy-3-(2-oxopropyl)-1-[(2-pentoxyphenyl)methyl]indol-2-one
CID 18888654
1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
CID 6499655
4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888600
6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 18888687
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444539
(3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 7444645
1-[(4-hexoxyphenyl)methyl]-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 18888365
1'-[(4-butoxy-3-methoxyphenyl)methyl]-5',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177543
1'-[(4-butoxy-3-methoxyphenyl)methyl]-4',7'-dimethylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177486
1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178106
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3-(2-oxopropyl)indol-2-one
CID 51921804
1'-[(4-butoxy-3-methoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9177780

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one?
The IUPAC name of 1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one (CID 18888667) is 1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one.
What is the SMILES notation for 1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one?
The canonical SMILES for 1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one is CCCCOc1ccc(CN2C(=O)C(O)(CC(C)=O)c3ccc(Cl)c(Cl)c32)cc1OC.
What is the InChIKey of 1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one?
The InChIKey is XQRHSZOYENDROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO5/c1-4-5-10-31-18-9-6-15(11-19(18)30-3)13-26-21-16(7-8-17(24)20(21)25)23(29,22(26)28)12-14(2)27/h6-9,11,29H,4-5,10,12-13H2,1-3H3.
What are the key properties of 1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one?
1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one has a molecular weight of 466.36 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one is sourced from PubChem (CID 18888667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).