(3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

C22H25NO5 — CID 7281128

IUPAC(3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCCCCN1C(=O)[C@](O)(CC(=O)c2ccc(OC)c(OC)c2)c2ccccc21
InChIInChI=1S/C22H25NO5/c1-4-5-12-23-17-9-7-6-8-16(17)22(26,21(23)25)14-18(24)15-10-11-19(27-2)20(13-15)28-3/h6-11,13,26H,4-5,12,14H2,1-3H3/t22-/m0/s1
InChIKeyVZJXOHXJUMQVNT-QFIPXVFZSA-N
MW383.44 g/mol
LogP3.31
Rot. Bonds8

About (3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

(3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 7281128) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
PubChem CID7281128
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCCCCN1C(=O)[C@](O)(CC(=O)c2ccc(OC)c(OC)c2)c2ccccc21
InChIInChI=1S/C22H25NO5/c1-4-5-12-23-17-9-7-6-8-16(17)22(26,21(23)25)14-18(24)15-10-11-19(27-2)20(13-15)28-3/h6-11,13,26H,4-5,12,14H2,1-3H3/t22-/m0/s1
InChIKeyVZJXOHXJUMQVNT-QFIPXVFZSA-N
XLogP3.31
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2909744
(3R)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one
CID 40899465
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2208142
(3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2056627
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one
CID 7281165
1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 45259060
(3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106059
(3R)-1-ethyl-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one
CID 26414005
(3R)-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 95244773
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
(3R)-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 95244780
(3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one
CID 95244804

Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The IUPAC name of (3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 7281128) is (3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is CCCCN1C(=O)[C@](O)(CC(=O)c2ccc(OC)c(OC)c2)c2ccccc21.
What is the InChIKey of (3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The InChIKey is VZJXOHXJUMQVNT-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25NO5/c1-4-5-12-23-17-9-7-6-8-16(17)22(26,21(23)25)14-18(24)15-10-11-19(27-2)20(13-15)28-3/h6-11,13,26H,4-5,12,14H2,1-3H3/t22-/m0/s1.
What are the key properties of (3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
(3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 383.44 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 7281128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).