1-[2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxyindol-1-yl]ethanone

C19H18N2O4 — CID 177379988

IUPAC1-[2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxyindol-1-yl]ethanone
SMILESCOc1ccc(/N=C/c2c(O)c3ccccc3n2C(C)=O)cc1OC
InChIInChI=1S/C19H18N2O4/c1-12(22)21-15-7-5-4-6-14(15)19(23)16(21)11-20-13-8-9-17(24-2)18(10-13)25-3/h4-11,23H,1-3H3/b20-11+
InChIKeyJYUDPXMXVHRSLC-RGVLZGJSSA-N
MW338.36 g/mol
LogP3.77
Rot. Bonds4

About 1-[2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxyindol-1-yl]ethanone

1-[2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxyindol-1-yl]ethanone (PubChem CID 177379988) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-[2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxyindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxyindol-1-yl]ethanone
PubChem CID177379988
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name1-[2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxyindol-1-yl]ethanone
SMILESCOc1ccc(/N=C/c2c(O)c3ccccc3n2C(C)=O)cc1OC
InChIInChI=1S/C19H18N2O4/c1-12(22)21-15-7-5-4-6-14(15)19(23)16(21)11-20-13-8-9-17(24-2)18(10-13)25-3/h4-11,23H,1-3H3/b20-11+
InChIKeyJYUDPXMXVHRSLC-RGVLZGJSSA-N
XLogP3.77
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxyindol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxyindol-1-yl]ethanone?
The IUPAC name of 1-[2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxyindol-1-yl]ethanone (CID 177379988) is 1-[2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxyindol-1-yl]ethanone.
What is the SMILES notation for 1-[2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxyindol-1-yl]ethanone?
The canonical SMILES for 1-[2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxyindol-1-yl]ethanone is COc1ccc(/N=C/c2c(O)c3ccccc3n2C(C)=O)cc1OC.
What is the InChIKey of 1-[2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxyindol-1-yl]ethanone?
The InChIKey is JYUDPXMXVHRSLC-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12(22)21-15-7-5-4-6-14(15)19(23)16(21)11-20-13-8-9-17(24-2)18(10-13)25-3/h4-11,23H,1-3H3/b20-11+.
What are the key properties of 1-[2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxyindol-1-yl]ethanone?
1-[2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxyindol-1-yl]ethanone has a molecular weight of 338.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxyindol-1-yl]ethanone is sourced from PubChem (CID 177379988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).