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

C24H27Cl2NO4 — CID 18888623

IUPAC1-[3-(4-tert-butylphenoxy)propyl]-4,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)CC1(O)C(=O)N(CCCOc2ccc(C(C)(C)C)cc2)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C24H27Cl2NO4/c1-15(28)14-24(30)20-18(25)10-11-19(26)21(20)27(22(24)29)12-5-13-31-17-8-6-16(7-9-17)23(2,3)4/h6-11,30H,5,12-14H2,1-4H3
InChIKeySTVDMGGRIYHZJK-UHFFFAOYSA-N
MW464.39 g/mol
LogP5.27
Rot. Bonds7

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

1-[3-(4-tert-butylphenoxy)propyl]-4,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one (PubChem CID 18888623) has the molecular formula C24H27Cl2NO4 and a molecular weight of 464.39 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenoxy)propyl]-4,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenoxy)propyl]-4,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one
PubChem CID18888623
Molecular FormulaC24H27Cl2NO4
Molecular Weight464.39 g/mol
Exact Mass463.13
IUPAC Name1-[3-(4-tert-butylphenoxy)propyl]-4,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)CC1(O)C(=O)N(CCCOc2ccc(C(C)(C)C)cc2)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C24H27Cl2NO4/c1-15(28)14-24(30)20-18(25)10-11-19(26)21(20)27(22(24)29)12-5-13-31-17-8-6-16(7-9-17)23(2,3)4/h6-11,30H,5,12-14H2,1-4H3
InChIKeySTVDMGGRIYHZJK-UHFFFAOYSA-N
XLogP5.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 55.27
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

4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888600
4,7-dichloro-3-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]-3-(2-oxopropyl)indol-2-one
CID 18888598
6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 18888687
(3R)-3-hydroxy-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 41254743
7-chloro-3-hydroxy-1-octyl-3-(2-oxopropyl)indol-2-one
CID 18888515
(3S)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one
CID 41015525
1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 18888396
(3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one
CID 7444681
7'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178183
1-[2-(4-acetylphenoxy)ethyl]-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 18888371
1-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione
CID 18803297
(3S)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444610

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]-4,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one?
The IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]-4,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one (CID 18888623) is 1-[3-(4-tert-butylphenoxy)propyl]-4,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one.
What is the SMILES notation for 1-[3-(4-tert-butylphenoxy)propyl]-4,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one?
The canonical SMILES for 1-[3-(4-tert-butylphenoxy)propyl]-4,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one is CC(=O)CC1(O)C(=O)N(CCCOc2ccc(C(C)(C)C)cc2)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of 1-[3-(4-tert-butylphenoxy)propyl]-4,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one?
The InChIKey is STVDMGGRIYHZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2NO4/c1-15(28)14-24(30)20-18(25)10-11-19(26)21(20)27(22(24)29)12-5-13-31-17-8-6-16(7-9-17)23(2,3)4/h6-11,30H,5,12-14H2,1-4H3.
What are the key properties of 1-[3-(4-tert-butylphenoxy)propyl]-4,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one?
1-[3-(4-tert-butylphenoxy)propyl]-4,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one has a molecular weight of 464.39 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenoxy)propyl]-4,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one is sourced from PubChem (CID 18888623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).