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

C20H19Cl2NO4 — CID 6499700

IUPAC4,7-dichloro-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)CC1(O)C(=O)N(CCOc2ccccc2C)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C20H19Cl2NO4/c1-12-5-3-4-6-16(12)27-10-9-23-18-15(22)8-7-14(21)17(18)20(26,19(23)25)11-13(2)24/h3-8,26H,9-11H2,1-2H3
InChIKeyJNFYCMLPXASQRX-UHFFFAOYSA-N
MW408.28 g/mol
LogP3.89
Rot. Bonds6

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

4,7-dichloro-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-(2-oxopropyl)indol-2-one (PubChem CID 6499700) has the molecular formula C20H19Cl2NO4 and a molecular weight of 408.28 g/mol. Its IUPAC name is 4,7-dichloro-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-(2-oxopropyl)indol-2-one.

Molecular Properties

Compound Name4,7-dichloro-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-(2-oxopropyl)indol-2-one
PubChem CID6499700
Molecular FormulaC20H19Cl2NO4
Molecular Weight408.28 g/mol
Exact Mass407.07
IUPAC Name4,7-dichloro-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)CC1(O)C(=O)N(CCOc2ccccc2C)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C20H19Cl2NO4/c1-12-5-3-4-6-16(12)27-10-9-23-18-15(22)8-7-14(21)17(18)20(26,19(23)25)11-13(2)24/h3-8,26H,9-11H2,1-2H3
InChIKeyJNFYCMLPXASQRX-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-(2-oxopropyl)indol-2-one?
The IUPAC name of 4,7-dichloro-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-(2-oxopropyl)indol-2-one (CID 6499700) is 4,7-dichloro-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-(2-oxopropyl)indol-2-one.
What is the SMILES notation for 4,7-dichloro-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-(2-oxopropyl)indol-2-one?
The canonical SMILES for 4,7-dichloro-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-(2-oxopropyl)indol-2-one is CC(=O)CC1(O)C(=O)N(CCOc2ccccc2C)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of 4,7-dichloro-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-(2-oxopropyl)indol-2-one?
The InChIKey is JNFYCMLPXASQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO4/c1-12-5-3-4-6-16(12)27-10-9-23-18-15(22)8-7-14(21)17(18)20(26,19(23)25)11-13(2)24/h3-8,26H,9-11H2,1-2H3.
What are the key properties of 4,7-dichloro-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-(2-oxopropyl)indol-2-one?
4,7-dichloro-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-(2-oxopropyl)indol-2-one has a molecular weight of 408.28 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-(2-oxopropyl)indol-2-one is sourced from PubChem (CID 6499700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).