N-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide

C21H22N4O4 — CID 3973281

IUPACN-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NN=Cc2cn(CCC(N)=O)c3ccccc23)c(OC)c1
InChIInChI=1S/C21H22N4O4/c1-28-15-7-8-17(19(11-15)29-2)21(27)24-23-12-14-13-25(10-9-20(22)26)18-6-4-3-5-16(14)18/h3-8,11-13H,9-10H2,1-2H3,(H2,22,26)(H,24,27)
InChIKeyYXKLFXYCUGEGJE-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.30
Rot. Bonds8

About N-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide

N-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide (PubChem CID 3973281) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
PubChem CID3973281
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NN=Cc2cn(CCC(N)=O)c3ccccc23)c(OC)c1
InChIInChI=1S/C21H22N4O4/c1-28-15-7-8-17(19(11-15)29-2)21(27)24-23-12-14-13-25(10-9-20(22)26)18-6-4-3-5-16(14)18/h3-8,11-13H,9-10H2,1-2H3,(H2,22,26)(H,24,27)
InChIKeyYXKLFXYCUGEGJE-UHFFFAOYSA-N
XLogP2.30
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide
CID 4595988
2,4-dimethoxy-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]benzamide
CID 6187592
N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 6144806
N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 5104656
N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide
CID 3983888
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 6113425
N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126395139
2,4-dimethoxy-N-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]benzamide
CID 5135447
N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396339
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 6272851
N-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 4665748
N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377852

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide?
The IUPAC name of N-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide (CID 3973281) is N-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide is COc1ccc(C(=O)NN=Cc2cn(CCC(N)=O)c3ccccc23)c(OC)c1.
What is the InChIKey of N-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide?
The InChIKey is YXKLFXYCUGEGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-28-15-7-8-17(19(11-15)29-2)21(27)24-23-12-14-13-25(10-9-20(22)26)18-6-4-3-5-16(14)18/h3-8,11-13H,9-10H2,1-2H3,(H2,22,26)(H,24,27).
What are the key properties of N-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide?
N-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide has a molecular weight of 394.43 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide is sourced from PubChem (CID 3973281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).