6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one

C21H21Cl2NO4 — CID 18888687

IUPAC6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)CC1(O)C(=O)N(CCCOc2ccc(C)cc2)c2c1ccc(Cl)c2Cl
InChIInChI=1S/C21H21Cl2NO4/c1-13-4-6-15(7-5-13)28-11-3-10-24-19-16(8-9-17(22)18(19)23)21(27,20(24)26)12-14(2)25/h4-9,27H,3,10-12H2,1-2H3
InChIKeyZATRPNQXUBCFAL-UHFFFAOYSA-N
MW422.31 g/mol
LogP4.28
Rot. Bonds7

About 6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one

6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one (PubChem CID 18888687) has the molecular formula C21H21Cl2NO4 and a molecular weight of 422.31 g/mol. Its IUPAC name is 6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one.

Molecular Properties

Compound Name6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
PubChem CID18888687
Molecular FormulaC21H21Cl2NO4
Molecular Weight422.31 g/mol
Exact Mass421.08
IUPAC Name6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)CC1(O)C(=O)N(CCCOc2ccc(C)cc2)c2c1ccc(Cl)c2Cl
InChIInChI=1S/C21H21Cl2NO4/c1-13-4-6-15(7-5-13)28-11-3-10-24-19-16(8-9-17(22)18(19)23)21(27,20(24)26)12-14(2)25/h4-9,27H,3,10-12H2,1-2H3
InChIKeyZATRPNQXUBCFAL-UHFFFAOYSA-N
XLogP4.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 54.28
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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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one?
The IUPAC name of 6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one (CID 18888687) is 6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one.
What is the SMILES notation for 6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one?
The canonical SMILES for 6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one is CC(=O)CC1(O)C(=O)N(CCCOc2ccc(C)cc2)c2c1ccc(Cl)c2Cl.
What is the InChIKey of 6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one?
The InChIKey is ZATRPNQXUBCFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO4/c1-13-4-6-15(7-5-13)28-11-3-10-24-19-16(8-9-17(22)18(19)23)21(27,20(24)26)12-14(2)25/h4-9,27H,3,10-12H2,1-2H3.
What are the key properties of 6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one?
6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one has a molecular weight of 422.31 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one is sourced from PubChem (CID 18888687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).