(3S)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one

C22H25NO4 — CID 41015525

IUPAC(3S)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one
SMILESCC(=O)C[C@@]1(O)C(=O)N(CCCOc2ccccc2)c2c(C)cc(C)cc21
InChIInChI=1S/C22H25NO4/c1-15-12-16(2)20-19(13-15)22(26,14-17(3)24)21(25)23(20)10-7-11-27-18-8-5-4-6-9-18/h4-6,8-9,12-13,26H,7,10-11,14H2,1-3H3/t22-/m0/s1
InChIKeyDLZZOAGBXVUADO-QFIPXVFZSA-N
MW367.45 g/mol
LogP3.29
Rot. Bonds7

About (3S)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one

(3S)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one (PubChem CID 41015525) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3S)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one
PubChem CID41015525
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(3S)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one
SMILESCC(=O)C[C@@]1(O)C(=O)N(CCCOc2ccccc2)c2c(C)cc(C)cc21
InChIInChI=1S/C22H25NO4/c1-15-12-16(2)20-19(13-15)22(26,14-17(3)24)21(25)23(20)10-7-11-27-18-8-5-4-6-9-18/h4-6,8-9,12-13,26H,7,10-11,14H2,1-3H3/t22-/m0/s1
InChIKeyDLZZOAGBXVUADO-QFIPXVFZSA-N
XLogP3.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.29
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

(3R)-3-hydroxy-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 41254743
1-[2-(4-acetylphenoxy)ethyl]-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 18888371
(3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one
CID 7444681
3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-propylindol-2-one
CID 18888342
1-[(4-hexoxyphenyl)methyl]-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 18888365
N-[4-acetyl-5',7'-dimethyl-2'-oxo-1'-(3-phenoxypropyl)spiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 22696343
6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 18888687
(3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
CID 41254776
7-chloro-3-hydroxy-1-[3-(2-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 18888558
1'-[3-(4-methoxyphenoxy)propyl]-5',7'-dimethylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178043
3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one
CID 18888313
(3R)-3-hydroxy-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 7444599

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one?
The IUPAC name of (3S)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one (CID 41015525) is (3S)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one is CC(=O)C[C@@]1(O)C(=O)N(CCCOc2ccccc2)c2c(C)cc(C)cc21.
What is the InChIKey of (3S)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one?
The InChIKey is DLZZOAGBXVUADO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15-12-16(2)20-19(13-15)22(26,14-17(3)24)21(25)23(20)10-7-11-27-18-8-5-4-6-9-18/h4-6,8-9,12-13,26H,7,10-11,14H2,1-3H3/t22-/m0/s1.
What are the key properties of (3S)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one?
(3S)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one has a molecular weight of 367.45 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one is sourced from PubChem (CID 41015525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).