2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide

C21H21N3O3 — CID 4595988

IUPAC2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide
SMILESC=CCn1cc(C=NNC(=O)c2ccc(OC)cc2OC)c2ccccc21
InChIInChI=1S/C21H21N3O3/c1-4-11-24-14-15(17-7-5-6-8-19(17)24)13-22-23-21(25)18-10-9-16(26-2)12-20(18)27-3/h4-10,12-14H,1,11H2,2-3H3,(H,23,25)
InChIKeyPPTBTJBPKQQCHQ-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.61
Rot. Bonds7

About 2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide

2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide (PubChem CID 4595988) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide
PubChem CID4595988
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide
SMILESC=CCn1cc(C=NNC(=O)c2ccc(OC)cc2OC)c2ccccc21
InChIInChI=1S/C21H21N3O3/c1-4-11-24-14-15(17-7-5-6-8-19(17)24)13-22-23-21(25)18-10-9-16(26-2)12-20(18)27-3/h4-10,12-14H,1,11H2,2-3H3,(H,23,25)
InChIKeyPPTBTJBPKQQCHQ-UHFFFAOYSA-N
XLogP3.61
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 3973281
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
2,4-dimethoxy-N-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]benzamide
CID 5135447
2-methyl-N-[(E)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide
CID 19060951
2-bromo-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide
CID 29146968
N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide
CID 3983888
N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide
CID 92658957
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
N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396339

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide?
The IUPAC name of 2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide (CID 4595988) is 2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide?
The canonical SMILES for 2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide is C=CCn1cc(C=NNC(=O)c2ccc(OC)cc2OC)c2ccccc21.
What is the InChIKey of 2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide?
The InChIKey is PPTBTJBPKQQCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-4-11-24-14-15(17-7-5-6-8-19(17)24)13-22-23-21(25)18-10-9-16(26-2)12-20(18)27-3/h4-10,12-14H,1,11H2,2-3H3,(H,23,25).
What are the key properties of 2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide?
2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide has a molecular weight of 363.42 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 4595988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).