2-bromo-N-[3-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-3-oxopropyl]benzamide

C24H27BrN4O3 — CID 4502816

About 2-bromo-N-[3-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-3-oxopropyl]benzamide

2-bromo-N-[3-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-3-oxopropyl]benzamide (PubChem CID 4502816) has the molecular formula C24H27BrN4O3 and a molecular weight of 499.41 g/mol. Its IUPAC name is 2-bromo-N-[3-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[3-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-3-oxopropyl]benzamide
• PubChem CID: 4502816
• Molecular Formula: C24H27BrN4O3
• Molecular Weight: 499.41 g/mol
• Exact Mass: 498.13
• IUPAC Name: 2-bromo-N-[3-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-3-oxopropyl]benzamide
• SMILES: CCCCCn1c(O)c(/N=N/C(=O)CCNC(=O)c2ccccc2Br)c2cc(C)ccc21
• InChI: InChI=1S/C24H27BrN4O3/c1-3-4-7-14-29-20-11-10-16(2)15-18(20)22(24(29)32)28-27-21(30)12-13-26-23(31)17-8-5-6-9-19(17)25/h5-6,8-11,15,32H,3-4,7,12-14H2,1-2H3,(H,26,31)/b28-27+
• InChIKey: AYVCSSCXZUBORR-BYYHNAKLSA-N
• XLogP: 6.04
• TPSA: 96.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.41
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-3-oxopropyl]benzamide?

The IUPAC name of 2-bromo-N-[3-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-3-oxopropyl]benzamide (CID 4502816) is 2-bromo-N-[3-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-3-oxopropyl]benzamide.

What is the SMILES notation for 2-bromo-N-[3-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-3-oxopropyl]benzamide?

The canonical SMILES for 2-bromo-N-[3-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-3-oxopropyl]benzamide is CCCCCn1c(O)c(/N=N/C(=O)CCNC(=O)c2ccccc2Br)c2cc(C)ccc21.

What is the InChIKey of 2-bromo-N-[3-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-3-oxopropyl]benzamide?

The InChIKey is AYVCSSCXZUBORR-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H27BrN4O3/c1-3-4-7-14-29-20-11-10-16(2)15-18(20)22(24(29)32)28-27-21(30)12-13-26-23(31)17-8-5-6-9-19(17)25/h5-6,8-11,15,32H,3-4,7,12-14H2,1-2H3,(H,26,31)/b28-27+.

What are the key properties of 2-bromo-N-[3-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-3-oxopropyl]benzamide?

2-bromo-N-[3-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-3-oxopropyl]benzamide has a molecular weight of 499.41 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[3-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-3-oxopropyl]benzamide is sourced from PubChem (CID 4502816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).