(3R)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one

C20H19Cl2NO4 — CID 7444611

IUPAC(3R)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)C[C@]1(O)C(=O)N(CCCOc2ccc(Cl)cc2Cl)c2ccccc21
InChIInChI=1S/C20H19Cl2NO4/c1-13(24)12-20(26)15-5-2-3-6-17(15)23(19(20)25)9-4-10-27-18-8-7-14(21)11-16(18)22/h2-3,5-8,11,26H,4,9-10,12H2,1H3/t20-/m1/s1
InChIKeyKWOBXGVZXDXASF-HXUWFJFHSA-N
MW408.28 g/mol
LogP3.98
Rot. Bonds7

About (3R)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one

(3R)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one (PubChem CID 7444611) has the molecular formula C20H19Cl2NO4 and a molecular weight of 408.28 g/mol. Its IUPAC name is (3R)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one.

Molecular Properties

Compound Name(3R)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
PubChem CID7444611
Molecular FormulaC20H19Cl2NO4
Molecular Weight408.28 g/mol
Exact Mass407.07
IUPAC Name(3R)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)C[C@]1(O)C(=O)N(CCCOc2ccc(Cl)cc2Cl)c2ccccc21
InChIInChI=1S/C20H19Cl2NO4/c1-13(24)12-20(26)15-5-2-3-6-17(15)23(19(20)25)9-4-10-27-18-8-7-14(21)11-16(18)22/h2-3,5-8,11,26H,4,9-10,12H2,1H3/t20-/m1/s1
InChIKeyKWOBXGVZXDXASF-HXUWFJFHSA-N
XLogP3.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 53.98
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

(3S)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444610
(3S)-5-chloro-1-[2-(2-chlorophenoxy)ethyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444829
3-hydroxy-1-(3-naphthalen-1-yloxypropyl)-3-(2-oxopropyl)indol-2-one
CID 6499622
(3R)-3-hydroxy-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 7444599
(3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444535
3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one
CID 17172710
(3R)-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-(2-oxopropyl)indol-2-one
CID 7444545
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 2977337
7-chloro-3-hydroxy-1-[3-(2-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 18888558
(3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one
CID 7444681
(3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7281128

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one?
The IUPAC name of (3R)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one (CID 7444611) is (3R)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one.
What is the SMILES notation for (3R)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one?
The canonical SMILES for (3R)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one is CC(=O)C[C@]1(O)C(=O)N(CCCOc2ccc(Cl)cc2Cl)c2ccccc21.
What is the InChIKey of (3R)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one?
The InChIKey is KWOBXGVZXDXASF-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H19Cl2NO4/c1-13(24)12-20(26)15-5-2-3-6-17(15)23(19(20)25)9-4-10-27-18-8-7-14(21)11-16(18)22/h2-3,5-8,11,26H,4,9-10,12H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one?
(3R)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one has a molecular weight of 408.28 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one is sourced from PubChem (CID 7444611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).