3-[(3,4-dimethoxyphenyl)methylideneamino]-4-(1H-indol-3-yl)pyrrole-2,5-dione

C21H17N3O4 — CID 10547472

IUPAC3-[(3,4-dimethoxyphenyl)methylideneamino]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc(/C=N/C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc1OC
InChIInChI=1S/C21H17N3O4/c1-27-16-8-7-12(9-17(16)28-2)10-23-19-18(20(25)24-21(19)26)14-11-22-15-6-4-3-5-13(14)15/h3-11,22H,1-2H3,(H,24,25,26)/b23-10+
InChIKeyASAXXSXYNLRVEK-AUEPDCJTSA-N
MW375.38 g/mol
LogP2.67
Rot. Bonds5

About 3-[(3,4-dimethoxyphenyl)methylideneamino]-4-(1H-indol-3-yl)pyrrole-2,5-dione

3-[(3,4-dimethoxyphenyl)methylideneamino]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 10547472) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methylideneamino]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methylideneamino]-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID10547472
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name3-[(3,4-dimethoxyphenyl)methylideneamino]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc(/C=N/C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc1OC
InChIInChI=1S/C21H17N3O4/c1-27-16-8-7-12(9-17(16)28-2)10-23-19-18(20(25)24-21(19)26)14-11-22-15-6-4-3-5-13(14)15/h3-11,22H,1-2H3,(H,24,25,26)/b23-10+
InChIKeyASAXXSXYNLRVEK-AUEPDCJTSA-N
XLogP2.67
TPSA92.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methylideneamino]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methylideneamino]-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 10547472) is 3-[(3,4-dimethoxyphenyl)methylideneamino]-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methylideneamino]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methylideneamino]-4-(1H-indol-3-yl)pyrrole-2,5-dione is COc1ccc(/C=N/C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methylideneamino]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is ASAXXSXYNLRVEK-AUEPDCJTSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-27-16-8-7-12(9-17(16)28-2)10-23-19-18(20(25)24-21(19)26)14-11-22-15-6-4-3-5-13(14)15/h3-11,22H,1-2H3,(H,24,25,26)/b23-10+.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methylideneamino]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-[(3,4-dimethoxyphenyl)methylideneamino]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 375.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methylideneamino]-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 10547472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).