(3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one

C21H23NO5 — CID 7444645

IUPAC(3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
SMILESCOc1ccc(CN2C(=O)[C@](O)(CC(C)=O)c3cc(C)ccc32)cc1OC
InChIInChI=1S/C21H23NO5/c1-13-5-7-17-16(9-13)21(25,11-14(2)23)20(24)22(17)12-15-6-8-18(26-3)19(10-15)27-4/h5-10,25H,11-12H2,1-4H3/t21-/m0/s1
InChIKeyGUWRSPWRWCLJCF-NRFANRHFSA-N
MW369.42 g/mol
LogP2.73
Rot. Bonds6

About (3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one

(3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one (PubChem CID 7444645) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one.

Molecular Properties

Compound Name(3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
PubChem CID7444645
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
SMILESCOc1ccc(CN2C(=O)[C@](O)(CC(C)=O)c3cc(C)ccc32)cc1OC
InChIInChI=1S/C21H23NO5/c1-13-5-7-17-16(9-13)21(25,11-14(2)23)20(24)22(17)12-15-6-8-18(26-3)19(10-15)27-4/h5-10,25H,11-12H2,1-4H3/t21-/m0/s1
InChIKeyGUWRSPWRWCLJCF-NRFANRHFSA-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

(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444539
1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
CID 6499655
5-bromo-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxopropyl)indol-2-one
CID 6499706
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2208142
1-[(2-ethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 6499625
1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 162398531
1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 4316166
(3R)-1-[(2-chlorophenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 7444630
1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 18888271
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 40873011
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one
CID 41339158
5-chloro-3-hydroxy-3-(2-oxopropyl)-1-[(4-propan-2-yloxyphenyl)methyl]indol-2-one
CID 6499686

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one?
The IUPAC name of (3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one (CID 7444645) is (3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one.
What is the SMILES notation for (3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one?
The canonical SMILES for (3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one is COc1ccc(CN2C(=O)[C@](O)(CC(C)=O)c3cc(C)ccc32)cc1OC.
What is the InChIKey of (3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one?
The InChIKey is GUWRSPWRWCLJCF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23NO5/c1-13-5-7-17-16(9-13)21(25,11-14(2)23)20(24)22(17)12-15-6-8-18(26-3)19(10-15)27-4/h5-10,25H,11-12H2,1-4H3/t21-/m0/s1.
What are the key properties of (3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one?
(3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-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 (3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one is sourced from PubChem (CID 7444645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).