2-chloro-N-[6-[(2-hydroxy-5-methoxy-1-methylindol-3-yl)diazenyl]-6-oxohexyl]benzamide

C23H25ClN4O4 — CID 4504332

IUPAC2-chloro-N-[6-[(2-hydroxy-5-methoxy-1-methylindol-3-yl)diazenyl]-6-oxohexyl]benzamide
SMILESCOc1ccc2c(c1)c(/N=N/C(=O)CCCCCNC(=O)c1ccccc1Cl)c(O)n2C
InChIInChI=1S/C23H25ClN4O4/c1-28-19-12-11-15(32-2)14-17(19)21(23(28)31)27-26-20(29)10-4-3-7-13-25-22(30)16-8-5-6-9-18(16)24/h5-6,8-9,11-12,14,31H,3-4,7,10,13H2,1-2H3,(H,25,30)/b27-26+
InChIKeyINAOCPXNKUTKDU-CYYJNZCTSA-N
MW456.93 g/mol
LogP5.15
Rot. Bonds9

About 2-chloro-N-[6-[(2-hydroxy-5-methoxy-1-methylindol-3-yl)diazenyl]-6-oxohexyl]benzamide

2-chloro-N-[6-[(2-hydroxy-5-methoxy-1-methylindol-3-yl)diazenyl]-6-oxohexyl]benzamide (PubChem CID 4504332) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is 2-chloro-N-[6-[(2-hydroxy-5-methoxy-1-methylindol-3-yl)diazenyl]-6-oxohexyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[6-[(2-hydroxy-5-methoxy-1-methylindol-3-yl)diazenyl]-6-oxohexyl]benzamide
PubChem CID4504332
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC Name2-chloro-N-[6-[(2-hydroxy-5-methoxy-1-methylindol-3-yl)diazenyl]-6-oxohexyl]benzamide
SMILESCOc1ccc2c(c1)c(/N=N/C(=O)CCCCCNC(=O)c1ccccc1Cl)c(O)n2C
InChIInChI=1S/C23H25ClN4O4/c1-28-19-12-11-15(32-2)14-17(19)21(23(28)31)27-26-20(29)10-4-3-7-13-25-22(30)16-8-5-6-9-18(16)24/h5-6,8-9,11-12,14,31H,3-4,7,10,13H2,1-2H3,(H,25,30)/b27-26+
InChIKeyINAOCPXNKUTKDU-CYYJNZCTSA-N
XLogP5.15
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[(2-hydroxy-5-methoxy-1-methylindol-3-yl)diazenyl]-6-oxohexyl]benzamide?
The IUPAC name of 2-chloro-N-[6-[(2-hydroxy-5-methoxy-1-methylindol-3-yl)diazenyl]-6-oxohexyl]benzamide (CID 4504332) is 2-chloro-N-[6-[(2-hydroxy-5-methoxy-1-methylindol-3-yl)diazenyl]-6-oxohexyl]benzamide.
What is the SMILES notation for 2-chloro-N-[6-[(2-hydroxy-5-methoxy-1-methylindol-3-yl)diazenyl]-6-oxohexyl]benzamide?
The canonical SMILES for 2-chloro-N-[6-[(2-hydroxy-5-methoxy-1-methylindol-3-yl)diazenyl]-6-oxohexyl]benzamide is COc1ccc2c(c1)c(/N=N/C(=O)CCCCCNC(=O)c1ccccc1Cl)c(O)n2C.
What is the InChIKey of 2-chloro-N-[6-[(2-hydroxy-5-methoxy-1-methylindol-3-yl)diazenyl]-6-oxohexyl]benzamide?
The InChIKey is INAOCPXNKUTKDU-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-28-19-12-11-15(32-2)14-17(19)21(23(28)31)27-26-20(29)10-4-3-7-13-25-22(30)16-8-5-6-9-18(16)24/h5-6,8-9,11-12,14,31H,3-4,7,10,13H2,1-2H3,(H,25,30)/b27-26+.
What are the key properties of 2-chloro-N-[6-[(2-hydroxy-5-methoxy-1-methylindol-3-yl)diazenyl]-6-oxohexyl]benzamide?
2-chloro-N-[6-[(2-hydroxy-5-methoxy-1-methylindol-3-yl)diazenyl]-6-oxohexyl]benzamide has a molecular weight of 456.93 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[(2-hydroxy-5-methoxy-1-methylindol-3-yl)diazenyl]-6-oxohexyl]benzamide is sourced from PubChem (CID 4504332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).