(3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one

C21H23NO4 — CID 7444681

IUPAC(3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one
SMILESCC(=O)C[C@@]1(O)C(=O)N(CCCOc2ccccc2)c2ccc(C)cc21
InChIInChI=1S/C21H23NO4/c1-15-9-10-19-18(13-15)21(25,14-16(2)23)20(24)22(19)11-6-12-26-17-7-4-3-5-8-17/h3-5,7-10,13,25H,6,11-12,14H2,1-2H3/t21-/m0/s1
InChIKeyVWGUPTIRSAIDMK-NRFANRHFSA-N
MW353.42 g/mol
LogP2.98
Rot. Bonds7

About (3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one

(3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one (PubChem CID 7444681) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one
PubChem CID7444681
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one
SMILESCC(=O)C[C@@]1(O)C(=O)N(CCCOc2ccccc2)c2ccc(C)cc21
InChIInChI=1S/C21H23NO4/c1-15-9-10-19-18(13-15)21(25,14-16(2)23)20(24)22(19)11-6-12-26-17-7-4-3-5-8-17/h3-5,7-10,13,25H,6,11-12,14H2,1-2H3/t21-/m0/s1
InChIKeyVWGUPTIRSAIDMK-NRFANRHFSA-N
XLogP2.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.98
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)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one
CID 41015525
1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 18888271
(3R)-3-hydroxy-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 7444599
(3R)-3-hydroxy-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 41254743
3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one
CID 17131925
1-[(2-ethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 6499625
(3R)-1-[(2-chlorophenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 7444630
5'-methyl-1'-(2-phenoxyethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9177844
5-bromo-3-hydroxy-1-(2-naphthalen-2-yloxyethyl)-3-(2-oxopropyl)indol-2-one
CID 18888736
6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 18888687
3-hydroxy-1-(3-naphthalen-1-yloxypropyl)-3-(2-oxopropyl)indol-2-one
CID 6499622
(3R)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444611

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one?
The IUPAC name of (3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one (CID 7444681) is (3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one is CC(=O)C[C@@]1(O)C(=O)N(CCCOc2ccccc2)c2ccc(C)cc21.
What is the InChIKey of (3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one?
The InChIKey is VWGUPTIRSAIDMK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23NO4/c1-15-9-10-19-18(13-15)21(25,14-16(2)23)20(24)22(19)11-6-12-26-17-7-4-3-5-8-17/h3-5,7-10,13,25H,6,11-12,14H2,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one?
(3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one has a molecular weight of 353.42 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one is sourced from PubChem (CID 7444681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).