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

C20H17NO4 — CID 666594

IUPAC3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(O)(CC(=O)c2cccc(OC)c2)c2ccccc21
InChIInChI=1S/C20H17NO4/c1-3-11-21-17-10-5-4-9-16(17)20(24,19(21)23)13-18(22)14-7-6-8-15(12-14)25-2/h1,4-10,12,24H,11,13H2,2H3
InChIKeyPCUNJFMVQVOUQU-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.14
Rot. Bonds5

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

3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one (PubChem CID 666594) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
PubChem CID666594
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(O)(CC(=O)c2cccc(OC)c2)c2ccccc21
InChIInChI=1S/C20H17NO4/c1-3-11-21-17-10-5-4-9-16(17)20(24,19(21)23)13-18(22)14-7-6-8-15(12-14)25-2/h1,4-10,12,24H,11,13H2,2H3
InChIKeyPCUNJFMVQVOUQU-UHFFFAOYSA-N
XLogP2.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one?
The IUPAC name of 3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one (CID 666594) is 3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one.
What is the SMILES notation for 3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one?
The canonical SMILES for 3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one is C#CCN1C(=O)C(O)(CC(=O)c2cccc(OC)c2)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one?
The InChIKey is PCUNJFMVQVOUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-3-11-21-17-10-5-4-9-16(17)20(24,19(21)23)13-18(22)14-7-6-8-15(12-14)25-2/h1,4-10,12,24H,11,13H2,2H3.
What are the key properties of 3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one?
3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one has a molecular weight of 335.36 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one is sourced from PubChem (CID 666594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).