3-[(4-cyanobenzoyl)amino]-N-[(2-hydroxy-5-iodo-1H-indol-3-yl)imino]benzamide

C23H14IN5O3 — CID 135547965

IUPAC3-[(4-cyanobenzoyl)amino]-N-[(2-hydroxy-5-iodo-1H-indol-3-yl)imino]benzamide
SMILESN#Cc1ccc(C(=O)Nc2cccc(C(=O)/N=N/c3c(O)[nH]c4ccc(I)cc34)c2)cc1
InChIInChI=1S/C23H14IN5O3/c24-16-8-9-19-18(11-16)20(23(32)27-19)28-29-22(31)15-2-1-3-17(10-15)26-21(30)14-6-4-13(12-25)5-7-14/h1-11,27,32H,(H,26,30)/b29-28+
InChIKeyGVMBVHOGIUTVND-ZQHSETAFSA-N
MW535.30 g/mol
LogP5.53
Rot. Bonds4

About 3-[(4-cyanobenzoyl)amino]-N-[(2-hydroxy-5-iodo-1H-indol-3-yl)imino]benzamide

3-[(4-cyanobenzoyl)amino]-N-[(2-hydroxy-5-iodo-1H-indol-3-yl)imino]benzamide (PubChem CID 135547965) has the molecular formula C23H14IN5O3 and a molecular weight of 535.30 g/mol. Its IUPAC name is 3-[(4-cyanobenzoyl)amino]-N-[(2-hydroxy-5-iodo-1H-indol-3-yl)imino]benzamide.

Molecular Properties

Compound Name3-[(4-cyanobenzoyl)amino]-N-[(2-hydroxy-5-iodo-1H-indol-3-yl)imino]benzamide
PubChem CID135547965
Molecular FormulaC23H14IN5O3
Molecular Weight535.30 g/mol
Exact Mass535.01
IUPAC Name3-[(4-cyanobenzoyl)amino]-N-[(2-hydroxy-5-iodo-1H-indol-3-yl)imino]benzamide
SMILESN#Cc1ccc(C(=O)Nc2cccc(C(=O)/N=N/c3c(O)[nH]c4ccc(I)cc34)c2)cc1
InChIInChI=1S/C23H14IN5O3/c24-16-8-9-19-18(11-16)20(23(32)27-19)28-29-22(31)15-2-1-3-17(10-15)26-21(30)14-6-4-13(12-25)5-7-14/h1-11,27,32H,(H,26,30)/b29-28+
InChIKeyGVMBVHOGIUTVND-ZQHSETAFSA-N
XLogP5.53
TPSA130.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.30
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanobenzoyl)amino]-N-[(2-hydroxy-5-iodo-1H-indol-3-yl)imino]benzamide?
The IUPAC name of 3-[(4-cyanobenzoyl)amino]-N-[(2-hydroxy-5-iodo-1H-indol-3-yl)imino]benzamide (CID 135547965) is 3-[(4-cyanobenzoyl)amino]-N-[(2-hydroxy-5-iodo-1H-indol-3-yl)imino]benzamide.
What is the SMILES notation for 3-[(4-cyanobenzoyl)amino]-N-[(2-hydroxy-5-iodo-1H-indol-3-yl)imino]benzamide?
The canonical SMILES for 3-[(4-cyanobenzoyl)amino]-N-[(2-hydroxy-5-iodo-1H-indol-3-yl)imino]benzamide is N#Cc1ccc(C(=O)Nc2cccc(C(=O)/N=N/c3c(O)[nH]c4ccc(I)cc34)c2)cc1.
What is the InChIKey of 3-[(4-cyanobenzoyl)amino]-N-[(2-hydroxy-5-iodo-1H-indol-3-yl)imino]benzamide?
The InChIKey is GVMBVHOGIUTVND-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H14IN5O3/c24-16-8-9-19-18(11-16)20(23(32)27-19)28-29-22(31)15-2-1-3-17(10-15)26-21(30)14-6-4-13(12-25)5-7-14/h1-11,27,32H,(H,26,30)/b29-28+.
What are the key properties of 3-[(4-cyanobenzoyl)amino]-N-[(2-hydroxy-5-iodo-1H-indol-3-yl)imino]benzamide?
3-[(4-cyanobenzoyl)amino]-N-[(2-hydroxy-5-iodo-1H-indol-3-yl)imino]benzamide has a molecular weight of 535.30 g/mol, XLogP of 5.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanobenzoyl)amino]-N-[(2-hydroxy-5-iodo-1H-indol-3-yl)imino]benzamide is sourced from PubChem (CID 135547965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).