3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one

C20H17NO3 — CID 2898172

IUPAC3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(O)(CC(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C20H17NO3/c1-3-12-21-17-7-5-4-6-16(17)20(24,19(21)23)13-18(22)15-10-8-14(2)9-11-15/h1,4-11,24H,12-13H2,2H3
InChIKeySGTWCVIKGYYHSZ-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.44
Rot. Bonds4

About 3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one

3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one (PubChem CID 2898172) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
PubChem CID2898172
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(O)(CC(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C20H17NO3/c1-3-12-21-17-7-5-4-6-16(17)20(24,19(21)23)13-18(22)15-10-8-14(2)9-11-15/h1,4-11,24H,12-13H2,2H3
InChIKeySGTWCVIKGYYHSZ-UHFFFAOYSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 726675
(3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 797964
(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 806539
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 796057
(3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one
CID 1162558
(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one
CID 1425972
(3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425987
(3R)-1-ethyl-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 1162510
(3R)-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425799
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 94842767

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one?
The IUPAC name of 3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one (CID 2898172) is 3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one.
What is the SMILES notation for 3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one?
The canonical SMILES for 3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one is C#CCN1C(=O)C(O)(CC(=O)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one?
The InChIKey is SGTWCVIKGYYHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-3-12-21-17-7-5-4-6-16(17)20(24,19(21)23)13-18(22)15-10-8-14(2)9-11-15/h1,4-11,24H,12-13H2,2H3.
What are the key properties of 3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one?
3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one has a molecular weight of 319.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one is sourced from PubChem (CID 2898172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).