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

C20H19Cl2NO4 — CID 6499697

IUPAC4,7-dichloro-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
SMILESCCOc1ccccc1CN1C(=O)C(O)(CC(C)=O)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C20H19Cl2NO4/c1-3-27-16-7-5-4-6-13(16)11-23-18-15(22)9-8-14(21)17(18)20(26,19(23)25)10-12(2)24/h4-9,26H,3,10-11H2,1-2H3
InChIKeyQCGRNHCYIAJGNA-UHFFFAOYSA-N
MW408.28 g/mol
LogP4.11
Rot. Bonds6

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

4,7-dichloro-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one (PubChem CID 6499697) has the molecular formula C20H19Cl2NO4 and a molecular weight of 408.28 g/mol. Its IUPAC name is 4,7-dichloro-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one.

Molecular Properties

Compound Name4,7-dichloro-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
PubChem CID6499697
Molecular FormulaC20H19Cl2NO4
Molecular Weight408.28 g/mol
Exact Mass407.07
IUPAC Name4,7-dichloro-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
SMILESCCOc1ccccc1CN1C(=O)C(O)(CC(C)=O)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C20H19Cl2NO4/c1-3-27-16-7-5-4-6-13(16)11-23-18-15(22)9-8-14(21)17(18)20(26,19(23)25)10-12(2)24/h4-9,26H,3,10-11H2,1-2H3
InChIKeyQCGRNHCYIAJGNA-UHFFFAOYSA-N
XLogP4.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one?
The IUPAC name of 4,7-dichloro-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one (CID 6499697) is 4,7-dichloro-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one.
What is the SMILES notation for 4,7-dichloro-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one?
The canonical SMILES for 4,7-dichloro-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one is CCOc1ccccc1CN1C(=O)C(O)(CC(C)=O)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of 4,7-dichloro-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one?
The InChIKey is QCGRNHCYIAJGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO4/c1-3-27-16-7-5-4-6-13(16)11-23-18-15(22)9-8-14(21)17(18)20(26,19(23)25)10-12(2)24/h4-9,26H,3,10-11H2,1-2H3.
What are the key properties of 4,7-dichloro-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one?
4,7-dichloro-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one has a molecular weight of 408.28 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one is sourced from PubChem (CID 6499697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).