ethyl 2-[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate

C23H27N3O4 — CID 133169000

IUPACethyl 2-[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(/C=N/NCc2ccc(OC)c(OC)c2)c2ccccc21
InChIInChI=1S/C23H27N3O4/c1-5-30-23(27)15-26-16(2)19(18-8-6-7-9-20(18)26)14-25-24-13-17-10-11-21(28-3)22(12-17)29-4/h6-12,14,24H,5,13,15H2,1-4H3/b25-14+
InChIKeyXVZKCHOMLULWRB-AFUMVMLFSA-N
MW409.49 g/mol
LogP3.65
Rot. Bonds9

About ethyl 2-[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate

ethyl 2-[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate (PubChem CID 133169000) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate
PubChem CID133169000
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Nameethyl 2-[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(/C=N/NCc2ccc(OC)c(OC)c2)c2ccccc21
InChIInChI=1S/C23H27N3O4/c1-5-30-23(27)15-26-16(2)19(18-8-6-7-9-20(18)26)14-25-24-13-17-10-11-21(28-3)22(12-17)29-4/h6-12,14,24H,5,13,15H2,1-4H3/b25-14+
InChIKeyXVZKCHOMLULWRB-AFUMVMLFSA-N
XLogP3.65
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 92658314
ethyl 2-[3-[(E)-[[6-(hydroxymethyl)-4-methoxy-1-benzofuran-2-carbonyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 165165696
1-(3,4-dimethoxyphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]methanamine
CID 133169001
ethyl 2-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 99944814
ethyl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 29148713
ethyl 2-[4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]phenoxy]acetate
CID 133171031
1-(3,4-dimethoxyphenyl)-N-[(E)-(2-propan-2-yloxynaphthalen-1-yl)methylideneamino]methanamine
CID 133169004
1-(3,4-dimethoxyphenyl)-N-[(Z)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]methanamine
CID 92658541
ethyl 2-[3-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]indol-1-yl]acetate
CID 29147811
methyl N-[[1-[2-(2-methoxyphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]carbamate
CID 3695535
methyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate
CID 170877439
ethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 98078976

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate (CID 133169000) is ethyl 2-[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(/C=N/NCc2ccc(OC)c(OC)c2)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate?
The InChIKey is XVZKCHOMLULWRB-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-5-30-23(27)15-26-16(2)19(18-8-6-7-9-20(18)26)14-25-24-13-17-10-11-21(28-3)22(12-17)29-4/h6-12,14,24H,5,13,15H2,1-4H3/b25-14+.
What are the key properties of ethyl 2-[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate?
ethyl 2-[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate has a molecular weight of 409.49 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate is sourced from PubChem (CID 133169000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).