N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-4-methoxybenzamide

C21H19N5O4 — CID 2018731

IUPACN-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)/N=N/c2c(O)n(CCC#N)c3ccccc23)cc1
InChIInChI=1S/C21H19N5O4/c1-30-15-9-7-14(8-10-15)20(28)23-13-18(27)24-25-19-16-5-2-3-6-17(16)26(21(19)29)12-4-11-22/h2-3,5-10,29H,4,12-13H2,1H3,(H,23,28)/b25-24+
InChIKeyWAOJSIBDFJWJFS-OCOZRVBESA-N
MW405.41 g/mol
LogP3.31
Rot. Bonds7

About N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-4-methoxybenzamide

N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-4-methoxybenzamide (PubChem CID 2018731) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-4-methoxybenzamide
PubChem CID2018731
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC NameN-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)/N=N/c2c(O)n(CCC#N)c3ccccc23)cc1
InChIInChI=1S/C21H19N5O4/c1-30-15-9-7-14(8-10-15)20(28)23-13-18(27)24-25-19-16-5-2-3-6-17(16)26(21(19)29)12-4-11-22/h2-3,5-10,29H,4,12-13H2,1H3,(H,23,28)/b25-24+
InChIKeyWAOJSIBDFJWJFS-OCOZRVBESA-N
XLogP3.31
TPSA129.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-4-methoxybenzamide (CID 2018731) is N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCC(=O)/N=N/c2c(O)n(CCC#N)c3ccccc23)cc1.
What is the InChIKey of N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-4-methoxybenzamide?
The InChIKey is WAOJSIBDFJWJFS-OCOZRVBESA-N. The full InChI is InChI=1S/C21H19N5O4/c1-30-15-9-7-14(8-10-15)20(28)23-13-18(27)24-25-19-16-5-2-3-6-17(16)26(21(19)29)12-4-11-22/h2-3,5-10,29H,4,12-13H2,1H3,(H,23,28)/b25-24+.
What are the key properties of N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-4-methoxybenzamide?
N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-4-methoxybenzamide has a molecular weight of 405.41 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-4-methoxybenzamide is sourced from PubChem (CID 2018731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).