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

C20H16ClN5O3 — CID 2011516

IUPAC4-chloro-N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]benzamide
SMILESN#CCCn1c(O)c(/N=N/C(=O)CNC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C20H16ClN5O3/c21-14-8-6-13(7-9-14)19(28)23-12-17(27)24-25-18-15-4-1-2-5-16(15)26(20(18)29)11-3-10-22/h1-2,4-9,29H,3,11-12H2,(H,23,28)/b25-24+
InChIKeyLKTDHRPASZXXTE-OCOZRVBESA-N
MW409.83 g/mol
LogP3.95
Rot. Bonds6

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

4-chloro-N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]benzamide (PubChem CID 2011516) has the molecular formula C20H16ClN5O3 and a molecular weight of 409.83 g/mol. Its IUPAC name is 4-chloro-N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]benzamide
PubChem CID2011516
Molecular FormulaC20H16ClN5O3
Molecular Weight409.83 g/mol
Exact Mass409.09
IUPAC Name4-chloro-N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]benzamide
SMILESN#CCCn1c(O)c(/N=N/C(=O)CNC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C20H16ClN5O3/c21-14-8-6-13(7-9-14)19(28)23-12-17(27)24-25-18-15-4-1-2-5-16(15)26(20(18)29)11-3-10-22/h1-2,4-9,29H,3,11-12H2,(H,23,28)/b25-24+
InChIKeyLKTDHRPASZXXTE-OCOZRVBESA-N
XLogP3.95
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-chloro-N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]benzamide (CID 2011516) is 4-chloro-N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]benzamide is N#CCCn1c(O)c(/N=N/C(=O)CNC(=O)c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 4-chloro-N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]benzamide?
The InChIKey is LKTDHRPASZXXTE-OCOZRVBESA-N. The full InChI is InChI=1S/C20H16ClN5O3/c21-14-8-6-13(7-9-14)19(28)23-12-17(27)24-25-18-15-4-1-2-5-16(15)26(20(18)29)11-3-10-22/h1-2,4-9,29H,3,11-12H2,(H,23,28)/b25-24+.
What are the key properties of 4-chloro-N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]benzamide?
4-chloro-N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]benzamide has a molecular weight of 409.83 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 2011516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).