3-hydroxy-1-methyl-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one

C21H18N2O3 — CID 2957988

IUPAC3-hydroxy-1-methyl-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
SMILESCN1C(=O)C(O)(CC(=O)c2cccc(-n3cccc3)c2)c2ccccc21
InChIInChI=1S/C21H18N2O3/c1-22-18-10-3-2-9-17(18)21(26,20(22)25)14-19(24)15-7-6-8-16(13-15)23-11-4-5-12-23/h2-13,26H,14H2,1H3
InChIKeyMFHVDJWVQFUXAH-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.91
Rot. Bonds4

About 3-hydroxy-1-methyl-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one

3-hydroxy-1-methyl-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one (PubChem CID 2957988) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one.

Molecular Properties

Compound Name3-hydroxy-1-methyl-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
PubChem CID2957988
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name3-hydroxy-1-methyl-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
SMILESCN1C(=O)C(O)(CC(=O)c2cccc(-n3cccc3)c2)c2ccccc21
InChIInChI=1S/C21H18N2O3/c1-22-18-10-3-2-9-17(18)21(26,20(22)25)14-19(24)15-7-6-8-16(13-15)23-11-4-5-12-23/h2-13,26H,14H2,1H3
InChIKeyMFHVDJWVQFUXAH-UHFFFAOYSA-N
XLogP2.91
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methyl-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one?
The IUPAC name of 3-hydroxy-1-methyl-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one (CID 2957988) is 3-hydroxy-1-methyl-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one.
What is the SMILES notation for 3-hydroxy-1-methyl-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one?
The canonical SMILES for 3-hydroxy-1-methyl-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one is CN1C(=O)C(O)(CC(=O)c2cccc(-n3cccc3)c2)c2ccccc21.
What is the InChIKey of 3-hydroxy-1-methyl-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one?
The InChIKey is MFHVDJWVQFUXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-22-18-10-3-2-9-17(18)21(26,20(22)25)14-19(24)15-7-6-8-16(13-15)23-11-4-5-12-23/h2-13,26H,14H2,1H3.
What are the key properties of 3-hydroxy-1-methyl-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one?
3-hydroxy-1-methyl-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one has a molecular weight of 346.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-methyl-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 2957988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).