3-hydroxy-1-(2-methylpropyl)-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one

C23H21NO5 — CID 172646021

IUPAC3-hydroxy-1-(2-methylpropyl)-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one
SMILESCC(C)CN1C(=O)C(O)(CC(=O)c2cc3ccccc3oc2=O)c2ccccc21
InChIInChI=1S/C23H21NO5/c1-14(2)13-24-18-9-5-4-8-17(18)23(28,22(24)27)12-19(25)16-11-15-7-3-6-10-20(15)29-21(16)26/h3-11,14,28H,12-13H2,1-2H3
InChIKeyZQWZDQUQRNSVGD-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.26
Rot. Bonds5

About 3-hydroxy-1-(2-methylpropyl)-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one

3-hydroxy-1-(2-methylpropyl)-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one (PubChem CID 172646021) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 3-hydroxy-1-(2-methylpropyl)-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one.

Molecular Properties

Compound Name3-hydroxy-1-(2-methylpropyl)-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one
PubChem CID172646021
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name3-hydroxy-1-(2-methylpropyl)-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one
SMILESCC(C)CN1C(=O)C(O)(CC(=O)c2cc3ccccc3oc2=O)c2ccccc21
InChIInChI=1S/C23H21NO5/c1-14(2)13-24-18-9-5-4-8-17(18)23(28,22(24)27)12-19(25)16-11-15-7-3-6-10-20(15)29-21(16)26/h3-11,14,28H,12-13H2,1-2H3
InChIKeyZQWZDQUQRNSVGD-UHFFFAOYSA-N
XLogP3.26
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one
CID 1289138
1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one
CID 2928032
(3R)-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-methylpropyl)indol-2-one
CID 95244730
(3R)-3-hydroxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1308105
1-ethyl-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]indol-2-one
CID 2908702
ethane;hexane;propane;3-propanoylchromen-2-one
CID 142053416
(3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 27522911
3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one
CID 17077532
(3S)-3-hydroxy-1-(2-methylprop-2-enyl)-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 1255704
(3R)-3-hydroxy-1-(2-methylprop-2-enyl)-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 1255705
2-[(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetamide
CID 1289823
1-[(4-chlorophenyl)methyl]-3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 12004138

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(2-methylpropyl)-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one?
The IUPAC name of 3-hydroxy-1-(2-methylpropyl)-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one (CID 172646021) is 3-hydroxy-1-(2-methylpropyl)-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one.
What is the SMILES notation for 3-hydroxy-1-(2-methylpropyl)-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one?
The canonical SMILES for 3-hydroxy-1-(2-methylpropyl)-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one is CC(C)CN1C(=O)C(O)(CC(=O)c2cc3ccccc3oc2=O)c2ccccc21.
What is the InChIKey of 3-hydroxy-1-(2-methylpropyl)-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one?
The InChIKey is ZQWZDQUQRNSVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-14(2)13-24-18-9-5-4-8-17(18)23(28,22(24)27)12-19(25)16-11-15-7-3-6-10-20(15)29-21(16)26/h3-11,14,28H,12-13H2,1-2H3.
What are the key properties of 3-hydroxy-1-(2-methylpropyl)-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one?
3-hydroxy-1-(2-methylpropyl)-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one has a molecular weight of 391.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(2-methylpropyl)-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one is sourced from PubChem (CID 172646021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).