(3R)-3-hydroxy-7-methyl-3-(2-oxopropyl)-1-[(2-prop-2-enoxyphenyl)methyl]indol-2-one

C22H23NO4 — CID 41254791

IUPAC(3R)-3-hydroxy-7-methyl-3-(2-oxopropyl)-1-[(2-prop-2-enoxyphenyl)methyl]indol-2-one
SMILESC=CCOc1ccccc1CN1C(=O)[C@@](O)(CC(C)=O)c2cccc(C)c21
InChIInChI=1S/C22H23NO4/c1-4-12-27-19-11-6-5-9-17(19)14-23-20-15(2)8-7-10-18(20)22(26,21(23)25)13-16(3)24/h4-11,26H,1,12-14H2,2-3H3/t22-/m1/s1
InChIKeyASSNMMUZBZBAGZ-JOCHJYFZSA-N
MW365.43 g/mol
LogP3.27
Rot. Bonds7

About (3R)-3-hydroxy-7-methyl-3-(2-oxopropyl)-1-[(2-prop-2-enoxyphenyl)methyl]indol-2-one

(3R)-3-hydroxy-7-methyl-3-(2-oxopropyl)-1-[(2-prop-2-enoxyphenyl)methyl]indol-2-one (PubChem CID 41254791) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3R)-3-hydroxy-7-methyl-3-(2-oxopropyl)-1-[(2-prop-2-enoxyphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-7-methyl-3-(2-oxopropyl)-1-[(2-prop-2-enoxyphenyl)methyl]indol-2-one
PubChem CID41254791
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(3R)-3-hydroxy-7-methyl-3-(2-oxopropyl)-1-[(2-prop-2-enoxyphenyl)methyl]indol-2-one
SMILESC=CCOc1ccccc1CN1C(=O)[C@@](O)(CC(C)=O)c2cccc(C)c21
InChIInChI=1S/C22H23NO4/c1-4-12-27-19-11-6-5-9-17(19)14-23-20-15(2)8-7-10-18(20)22(26,21(23)25)13-16(3)24/h4-11,26H,1,12-14H2,2-3H3/t22-/m1/s1
InChIKeyASSNMMUZBZBAGZ-JOCHJYFZSA-N
XLogP3.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 6499592
(3R)-4,7-dichloro-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444837
4',7'-dimethyl-1'-[(2-prop-2-enoxyphenyl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9177951
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3-(2-oxopropyl)indol-2-one
CID 51921804
1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
CID 6499655
1-[(2-ethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 6499625
6,7-dichloro-3-hydroxy-3-(2-oxopropyl)-1-[(2-pentoxyphenyl)methyl]indol-2-one
CID 18888654
3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one
CID 18888313
7-chloro-3-hydroxy-1-[3-(2-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 18888558
1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884320
(3R)-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]-3-(2-oxopropyl)indol-2-one
CID 7444545
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
CID 17123243

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-7-methyl-3-(2-oxopropyl)-1-[(2-prop-2-enoxyphenyl)methyl]indol-2-one?
The IUPAC name of (3R)-3-hydroxy-7-methyl-3-(2-oxopropyl)-1-[(2-prop-2-enoxyphenyl)methyl]indol-2-one (CID 41254791) is (3R)-3-hydroxy-7-methyl-3-(2-oxopropyl)-1-[(2-prop-2-enoxyphenyl)methyl]indol-2-one.
What is the SMILES notation for (3R)-3-hydroxy-7-methyl-3-(2-oxopropyl)-1-[(2-prop-2-enoxyphenyl)methyl]indol-2-one?
The canonical SMILES for (3R)-3-hydroxy-7-methyl-3-(2-oxopropyl)-1-[(2-prop-2-enoxyphenyl)methyl]indol-2-one is C=CCOc1ccccc1CN1C(=O)[C@@](O)(CC(C)=O)c2cccc(C)c21.
What is the InChIKey of (3R)-3-hydroxy-7-methyl-3-(2-oxopropyl)-1-[(2-prop-2-enoxyphenyl)methyl]indol-2-one?
The InChIKey is ASSNMMUZBZBAGZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23NO4/c1-4-12-27-19-11-6-5-9-17(19)14-23-20-15(2)8-7-10-18(20)22(26,21(23)25)13-16(3)24/h4-11,26H,1,12-14H2,2-3H3/t22-/m1/s1.
What are the key properties of (3R)-3-hydroxy-7-methyl-3-(2-oxopropyl)-1-[(2-prop-2-enoxyphenyl)methyl]indol-2-one?
(3R)-3-hydroxy-7-methyl-3-(2-oxopropyl)-1-[(2-prop-2-enoxyphenyl)methyl]indol-2-one has a molecular weight of 365.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-7-methyl-3-(2-oxopropyl)-1-[(2-prop-2-enoxyphenyl)methyl]indol-2-one is sourced from PubChem (CID 41254791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).