(3S)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one

C19H19NO5 — CID 957706

IUPAC(3S)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
SMILESCOc1ccc(OC)c(C(=O)C[C@@]2(O)C(=O)N(C)c3ccccc32)c1
InChIInChI=1S/C19H19NO5/c1-20-15-7-5-4-6-14(15)19(23,18(20)22)11-16(21)13-10-12(24-2)8-9-17(13)25-3/h4-10,23H,11H2,1-3H3/t19-/m0/s1
InChIKeyHBFRKDNGMQASQP-IBGZPJMESA-N
MW341.36 g/mol
LogP2.14
Rot. Bonds5

About (3S)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one

(3S)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one (PubChem CID 957706) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (3S)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
PubChem CID957706
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(3S)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
SMILESCOc1ccc(OC)c(C(=O)C[C@@]2(O)C(=O)N(C)c3ccccc32)c1
InChIInChI=1S/C19H19NO5/c1-20-15-7-5-4-6-14(15)19(23,18(20)22)11-16(21)13-10-12(24-2)8-9-17(13)25-3/h4-10,23H,11H2,1-3H3/t19-/m0/s1
InChIKeyHBFRKDNGMQASQP-IBGZPJMESA-N
XLogP2.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 40874742
(3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one
CID 95244802
(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1311083
(3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one
CID 1249734
3-hydroxy-1-methyl-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one
CID 2972311
5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 3811761
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 806504
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 3399275
(3R)-3-hydroxy-1-methyl-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 798655
ethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 1162613
3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-7-methyl-1H-indol-2-one
CID 46360616
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 17078057

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one?
The IUPAC name of (3S)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one (CID 957706) is (3S)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one.
What is the SMILES notation for (3S)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one?
The canonical SMILES for (3S)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one is COc1ccc(OC)c(C(=O)C[C@@]2(O)C(=O)N(C)c3ccccc32)c1.
What is the InChIKey of (3S)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one?
The InChIKey is HBFRKDNGMQASQP-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19NO5/c1-20-15-7-5-4-6-14(15)19(23,18(20)22)11-16(21)13-10-12(24-2)8-9-17(13)25-3/h4-10,23H,11H2,1-3H3/t19-/m0/s1.
What are the key properties of (3S)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one?
(3S)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one has a molecular weight of 341.36 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one is sourced from PubChem (CID 957706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).