N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide

C19H16N4O — CID 9058755

IUPACN-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide
SMILESN#CCCn1cc(/C=N\NC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C19H16N4O/c20-11-6-12-23-14-16(17-9-4-5-10-18(17)23)13-21-22-19(24)15-7-2-1-3-8-15/h1-5,7-10,13-14H,6,12H2,(H,22,24)/b21-13-
InChIKeyFKDDRDSAYULQJO-BKUYFWCQSA-N
MW316.36 g/mol
LogP3.32
Rot. Bonds5

About N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide

N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide (PubChem CID 9058755) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide
PubChem CID9058755
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC NameN-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide
SMILESN#CCCn1cc(/C=N\NC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C19H16N4O/c20-11-6-12-23-14-16(17-9-4-5-10-18(17)23)13-21-22-19(24)15-7-2-1-3-8-15/h1-5,7-10,13-14H,6,12H2,(H,22,24)/b21-13-
InChIKeyFKDDRDSAYULQJO-BKUYFWCQSA-N
XLogP3.32
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[[1-(2-cyanoethyl)indol-3-yl]methylideneamino]pyrazine-2-carboxamide
CID 2324051
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]benzamide
CID 3879829
2-(benzotriazol-1-yl)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]acetamide
CID 8976104
N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 3429535
(3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237203
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-cyanoacetamide
CID 5414915
4-amino-N-[(1-benzylindol-3-yl)methylideneamino]benzamide
CID 24818537
N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 25251365
2-cyano-N-[(1-prop-2-enylindol-3-yl)methylideneamino]acetamide
CID 962771
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzamide
CID 3999829
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-3-hydroxybenzamide
CID 5035642
2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile
CID 30234194

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide?
The IUPAC name of N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide (CID 9058755) is N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide?
The canonical SMILES for N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide is N#CCCn1cc(/C=N\NC(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide?
The InChIKey is FKDDRDSAYULQJO-BKUYFWCQSA-N. The full InChI is InChI=1S/C19H16N4O/c20-11-6-12-23-14-16(17-9-4-5-10-18(17)23)13-21-22-19(24)15-7-2-1-3-8-15/h1-5,7-10,13-14H,6,12H2,(H,22,24)/b21-13-.
What are the key properties of N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide?
N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide has a molecular weight of 316.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 9058755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).