N-[6-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide

C21H20Br2N4O3 — CID 2131616

IUPACN-[6-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide
SMILESO=C(CCCCCNC(=O)c1ccccc1)/N=N/c1c(O)[nH]c2c(Br)cc(Br)cc12
InChIInChI=1S/C21H20Br2N4O3/c22-14-11-15-18(16(23)12-14)25-21(30)19(15)27-26-17(28)9-5-2-6-10-24-20(29)13-7-3-1-4-8-13/h1,3-4,7-8,11-12,25,30H,2,5-6,9-10H2,(H,24,29)/b27-26+
InChIKeyRAFKWZSIBOFIKZ-CYYJNZCTSA-N
MW536.22 g/mol
LogP6.00
Rot. Bonds8

About N-[6-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide

N-[6-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide (PubChem CID 2131616) has the molecular formula C21H20Br2N4O3 and a molecular weight of 536.22 g/mol. Its IUPAC name is N-[6-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide.

Molecular Properties

Compound NameN-[6-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide
PubChem CID2131616
Molecular FormulaC21H20Br2N4O3
Molecular Weight536.22 g/mol
Exact Mass533.99
IUPAC NameN-[6-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide
SMILESO=C(CCCCCNC(=O)c1ccccc1)/N=N/c1c(O)[nH]c2c(Br)cc(Br)cc12
InChIInChI=1S/C21H20Br2N4O3/c22-14-11-15-18(16(23)12-14)25-21(30)19(15)27-26-17(28)9-5-2-6-10-24-20(29)13-7-3-1-4-8-13/h1,3-4,7-8,11-12,25,30H,2,5-6,9-10H2,(H,24,29)/b27-26+
InChIKeyRAFKWZSIBOFIKZ-CYYJNZCTSA-N
XLogP6.00
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.22
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[6-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide?
The IUPAC name of N-[6-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide (CID 2131616) is N-[6-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide.
What is the SMILES notation for N-[6-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide?
The canonical SMILES for N-[6-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide is O=C(CCCCCNC(=O)c1ccccc1)/N=N/c1c(O)[nH]c2c(Br)cc(Br)cc12.
What is the InChIKey of N-[6-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide?
The InChIKey is RAFKWZSIBOFIKZ-CYYJNZCTSA-N. The full InChI is InChI=1S/C21H20Br2N4O3/c22-14-11-15-18(16(23)12-14)25-21(30)19(15)27-26-17(28)9-5-2-6-10-24-20(29)13-7-3-1-4-8-13/h1,3-4,7-8,11-12,25,30H,2,5-6,9-10H2,(H,24,29)/b27-26+.
What are the key properties of N-[6-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide?
N-[6-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide has a molecular weight of 536.22 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide is sourced from PubChem (CID 2131616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).