1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylindole-2,3-dione

C21H16N2O3 — CID 141372273

IUPAC1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylindole-2,3-dione
SMILESCOc1ccc(CN2C(=O)C(=O)c3cc(-c4ccncc4)ccc32)cc1
InChIInChI=1S/C21H16N2O3/c1-26-17-5-2-14(3-6-17)13-23-19-7-4-16(15-8-10-22-11-9-15)12-18(19)20(24)21(23)25/h2-12H,13H2,1H3
InChIKeyIHUPQGSMIRECGK-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.49
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylindole-2,3-dione

1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylindole-2,3-dione (PubChem CID 141372273) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylindole-2,3-dione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylindole-2,3-dione
PubChem CID141372273
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylindole-2,3-dione
SMILESCOc1ccc(CN2C(=O)C(=O)c3cc(-c4ccncc4)ccc32)cc1
InChIInChI=1S/C21H16N2O3/c1-26-17-5-2-14(3-6-17)13-23-19-7-4-16(15-8-10-22-11-9-15)12-18(19)20(24)21(23)25/h2-12H,13H2,1H3
InChIKeyIHUPQGSMIRECGK-UHFFFAOYSA-N
XLogP3.49
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 56841530
CID 56841530
CID 44397641
CID 44397641
CID 11372171
CID 11372171
CID 118224658
CID 118224658
CID 16720207
CID 16720207
CID 44418354
CID 44418354
CID 46871948
CID 46871948
CID 49821503
CID 49821503
CID 1588018
CID 1588018
CID 10288822
CID 10288822
CID 164624962
CID 164624962
CID 955258
CID 955258

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylindole-2,3-dione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylindole-2,3-dione (CID 141372273) is 1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylindole-2,3-dione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylindole-2,3-dione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylindole-2,3-dione is COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccncc4)ccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylindole-2,3-dione?
The InChIKey is IHUPQGSMIRECGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-26-17-5-2-14(3-6-17)13-23-19-7-4-16(15-8-10-22-11-9-15)12-18(19)20(24)21(23)25/h2-12H,13H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylindole-2,3-dione?
1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylindole-2,3-dione has a molecular weight of 344.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylindole-2,3-dione is sourced from PubChem (CID 141372273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).