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

C20H17N7O — CID 8976104

IUPAC2-(benzotriazol-1-yl)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]acetamide
SMILESN#CCCn1cc(/C=N\NC(=O)Cn2nnc3ccccc32)c2ccccc21
InChIInChI=1S/C20H17N7O/c21-10-5-11-26-13-15(16-6-1-3-8-18(16)26)12-22-24-20(28)14-27-19-9-4-2-7-17(19)23-25-27/h1-4,6-9,12-13H,5,11,14H2,(H,24,28)/b22-12-
InChIKeyMKYJFGJPLXLSIS-UUYOSTAYSA-N
MW371.40 g/mol
LogP2.45
Rot. Bonds6

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

2-(benzotriazol-1-yl)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]acetamide (PubChem CID 8976104) has the molecular formula C20H17N7O and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]acetamide
PubChem CID8976104
Molecular FormulaC20H17N7O
Molecular Weight371.40 g/mol
Exact Mass371.15
IUPAC Name2-(benzotriazol-1-yl)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]acetamide
SMILESN#CCCn1cc(/C=N\NC(=O)Cn2nnc3ccccc32)c2ccccc21
InChIInChI=1S/C20H17N7O/c21-10-5-11-26-13-15(16-6-1-3-8-18(16)26)12-22-24-20(28)14-27-19-9-4-2-7-17(19)23-25-27/h1-4,6-9,12-13H,5,11,14H2,(H,24,28)/b22-12-
InChIKeyMKYJFGJPLXLSIS-UUYOSTAYSA-N
XLogP2.45
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.45
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

N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide
CID 9058755
2-(benzotriazol-1-yl)-N-(1H-indol-3-ylmethylideneamino)acetamide
CID 770367
2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6115175
N-[[1-(2-cyanoethyl)indol-3-yl]methylideneamino]pyrazine-2-carboxamide
CID 2324051
2-(benzotriazol-1-yl)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 6014121
2-(benzotriazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136697516
2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 4004517
2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 6897555
2-(benzotriazol-1-yl)-N-[(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1110815
2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 689343
2-(benzotriazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 3565690
2-cyano-N-[(1-prop-2-enylindol-3-yl)methylideneamino]acetamide
CID 962771

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]acetamide (CID 8976104) is 2-(benzotriazol-1-yl)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]acetamide is N#CCCn1cc(/C=N\NC(=O)Cn2nnc3ccccc32)c2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]acetamide?
The InChIKey is MKYJFGJPLXLSIS-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H17N7O/c21-10-5-11-26-13-15(16-6-1-3-8-18(16)26)12-22-24-20(28)14-27-19-9-4-2-7-17(19)23-25-27/h1-4,6-9,12-13H,5,11,14H2,(H,24,28)/b22-12-.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]acetamide has a molecular weight of 371.40 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 8976104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).