(3R)-3-hydroxy-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one

C23H27NO4 — CID 41254743

IUPAC(3R)-3-hydroxy-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)C[C@]1(O)C(=O)N(CCCOc2ccc(C)cc2)c2c(C)cc(C)cc21
InChIInChI=1S/C23H27NO4/c1-15-6-8-19(9-7-15)28-11-5-10-24-21-17(3)12-16(2)13-20(21)23(27,22(24)26)14-18(4)25/h6-9,12-13,27H,5,10-11,14H2,1-4H3/t23-/m1/s1
InChIKeySIPVWLFYYRYKLA-HSZRJFAPSA-N
MW381.47 g/mol
LogP3.59
Rot. Bonds7

About (3R)-3-hydroxy-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one

(3R)-3-hydroxy-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one (PubChem CID 41254743) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (3R)-3-hydroxy-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
PubChem CID41254743
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(3R)-3-hydroxy-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)C[C@]1(O)C(=O)N(CCCOc2ccc(C)cc2)c2c(C)cc(C)cc21
InChIInChI=1S/C23H27NO4/c1-15-6-8-19(9-7-15)28-11-5-10-24-21-17(3)12-16(2)13-20(21)23(27,22(24)26)14-18(4)25/h6-9,12-13,27H,5,10-11,14H2,1-4H3/t23-/m1/s1
InChIKeySIPVWLFYYRYKLA-HSZRJFAPSA-N
XLogP3.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.59
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)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one
CID 41015525
1-[2-(4-acetylphenoxy)ethyl]-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 18888371
1-[(4-hexoxyphenyl)methyl]-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 18888365
6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 18888687
3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-propylindol-2-one
CID 18888342
(3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one
CID 7444681
1'-[3-(4-methoxyphenoxy)propyl]-5',7'-dimethylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178043
(3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
CID 41254776
N-[(3S)-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide
CID 9178779
3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one
CID 18888313
1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 18888271
7'-methyl-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9177923

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one?
The IUPAC name of (3R)-3-hydroxy-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one (CID 41254743) is (3R)-3-hydroxy-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one.
What is the SMILES notation for (3R)-3-hydroxy-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one?
The canonical SMILES for (3R)-3-hydroxy-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one is CC(=O)C[C@]1(O)C(=O)N(CCCOc2ccc(C)cc2)c2c(C)cc(C)cc21.
What is the InChIKey of (3R)-3-hydroxy-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one?
The InChIKey is SIPVWLFYYRYKLA-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H27NO4/c1-15-6-8-19(9-7-15)28-11-5-10-24-21-17(3)12-16(2)13-20(21)23(27,22(24)26)14-18(4)25/h6-9,12-13,27H,5,10-11,14H2,1-4H3/t23-/m1/s1.
What are the key properties of (3R)-3-hydroxy-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one?
(3R)-3-hydroxy-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one has a molecular weight of 381.47 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one is sourced from PubChem (CID 41254743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).