1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one

C21H23NO5 — CID 6499655

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
SMILESCOc1ccc(CN2C(=O)C(O)(CC(C)=O)c3cccc(C)c32)cc1OC
InChIInChI=1S/C21H23NO5/c1-13-6-5-7-16-19(13)22(20(24)21(16,25)11-14(2)23)12-15-8-9-17(26-3)18(10-15)27-4/h5-10,25H,11-12H2,1-4H3
InChIKeyXSWCLMHAPITKIX-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.73
Rot. Bonds6

About 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one

1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one (PubChem CID 6499655) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
PubChem CID6499655
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
SMILESCOc1ccc(CN2C(=O)C(O)(CC(C)=O)c3cccc(C)c32)cc1OC
InChIInChI=1S/C21H23NO5/c1-13-6-5-7-16-19(13)22(20(24)21(16,25)11-14(2)23)12-15-8-9-17(26-3)18(10-15)27-4/h5-10,25H,11-12H2,1-4H3
InChIKeyXSWCLMHAPITKIX-UHFFFAOYSA-N
XLogP2.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3-(2-oxopropyl)indol-2-one
CID 51921804
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444539
(3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 7444645
1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888667
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2208142
(3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
CID 41254776
3-hydroxy-4,7-dimethyl-1-[(4-methylphenyl)methyl]-3-(2-oxopropyl)indol-2-one
CID 18888423
(3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 41254809
3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one
CID 18888313
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 40873011
1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 4316166
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one
CID 41339158

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one (CID 6499655) is 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one is COc1ccc(CN2C(=O)C(O)(CC(C)=O)c3cccc(C)c32)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one?
The InChIKey is XSWCLMHAPITKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-13-6-5-7-16-19(13)22(20(24)21(16,25)11-14(2)23)12-15-8-9-17(26-3)18(10-15)27-4/h5-10,25H,11-12H2,1-4H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one?
1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one has a molecular weight of 369.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one is sourced from PubChem (CID 6499655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).