5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one

C20H18ClNO4 — CID 4905991

IUPAC5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)C(O)(CC(=O)c2ccc(OC)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C20H18ClNO4/c1-3-10-22-17-9-6-14(21)11-16(17)20(25,19(22)24)12-18(23)13-4-7-15(26-2)8-5-13/h3-9,11,25H,1,10,12H2,2H3
InChIKeyCVYUKYDXESWZEH-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.34
Rot. Bonds6

About 5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one

5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one (PubChem CID 4905991) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is 5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
PubChem CID4905991
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)C(O)(CC(=O)c2ccc(OC)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C20H18ClNO4/c1-3-10-22-17-9-6-14(21)11-16(17)20(25,19(22)24)12-18(23)13-4-7-15(26-2)8-5-13/h3-9,11,25H,1,10,12H2,2H3
InChIKeyCVYUKYDXESWZEH-UHFFFAOYSA-N
XLogP3.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.34
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

3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one
CID 17077612
3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 3150787
5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one
CID 4905731
(3R)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1257557
(3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one
CID 29445600
(3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 1302429
(3S)-5-bromo-1-ethyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7281242
(3R)-5-bromo-1-ethyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7281241
(3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 1263920
5-chloro-1-ethyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2993004
1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3306555
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2925747

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one?
The IUPAC name of 5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one (CID 4905991) is 5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one.
What is the SMILES notation for 5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one?
The canonical SMILES for 5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one is C=CCN1C(=O)C(O)(CC(=O)c2ccc(OC)cc2)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one?
The InChIKey is CVYUKYDXESWZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-3-10-22-17-9-6-14(21)11-16(17)20(25,19(22)24)12-18(23)13-4-7-15(26-2)8-5-13/h3-9,11,25H,1,10,12H2,2H3.
What are the key properties of 5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one?
5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one has a molecular weight of 371.82 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one is sourced from PubChem (CID 4905991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).