N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide

C22H23N3O2 — CID 92658957

IUPACN-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide
SMILESC=CCn1cc(/C=N\NC(=O)c2ccc(OCCC)cc2)c2ccccc21
InChIInChI=1S/C22H23N3O2/c1-3-13-25-16-18(20-7-5-6-8-21(20)25)15-23-24-22(26)17-9-11-19(12-10-17)27-14-4-2/h3,5-12,15-16H,1,4,13-14H2,2H3,(H,24,26)/b23-15-
InChIKeyMRYOLMAWWOYCFB-HAHDFKILSA-N
MW361.45 g/mol
LogP4.38
Rot. Bonds8

About N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide

N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide (PubChem CID 92658957) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide
PubChem CID92658957
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC NameN-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide
SMILESC=CCn1cc(/C=N\NC(=O)c2ccc(OCCC)cc2)c2ccccc21
InChIInChI=1S/C22H23N3O2/c1-3-13-25-16-18(20-7-5-6-8-21(20)25)15-23-24-22(26)17-9-11-19(12-10-17)27-14-4-2/h3,5-12,15-16H,1,4,13-14H2,2H3,(H,24,26)/b23-15-
InChIKeyMRYOLMAWWOYCFB-HAHDFKILSA-N
XLogP4.38
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(Z)-(1-methylindol-3-yl)methylideneamino]-4-propoxybenzamide
CID 92658950
N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide
CID 3483141
2-methyl-N-[(E)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide
CID 19060951
2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide
CID 4595988
N-[(Z)-(2-methylphenyl)methylideneamino]-4-propoxybenzamide
CID 92659049
N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 25251365
2-bromo-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide
CID 29146968
N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 17246263
2-cyano-N-[(1-prop-2-enylindol-3-yl)methylideneamino]acetamide
CID 962771
4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 133169717
4-butoxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136762755
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzamide
CID 3999829

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide (CID 92658957) is N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide is C=CCn1cc(/C=N\NC(=O)c2ccc(OCCC)cc2)c2ccccc21.
What is the InChIKey of N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide?
The InChIKey is MRYOLMAWWOYCFB-HAHDFKILSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-3-13-25-16-18(20-7-5-6-8-21(20)25)15-23-24-22(26)17-9-11-19(12-10-17)27-14-4-2/h3,5-12,15-16H,1,4,13-14H2,2H3,(H,24,26)/b23-15-.
What are the key properties of N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide?
N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide has a molecular weight of 361.45 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 92658957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).