N,N'-bis[(5-bromo-2-hydroxy-1-propan-2-ylindol-3-yl)imino]octanediamide

C30H34Br2N6O4 — CID 4632186

About N,N'-bis[(5-bromo-2-hydroxy-1-propan-2-ylindol-3-yl)imino]octanediamide

N,N'-bis[(5-bromo-2-hydroxy-1-propan-2-ylindol-3-yl)imino]octanediamide (PubChem CID 4632186) has the molecular formula C30H34Br2N6O4 and a molecular weight of 702.45 g/mol. Its IUPAC name is N,N'-bis[(5-bromo-2-hydroxy-1-propan-2-ylindol-3-yl)imino]octanediamide.

Molecular Properties

• Compound Name: N,N'-bis[(5-bromo-2-hydroxy-1-propan-2-ylindol-3-yl)imino]octanediamide
• PubChem CID: 4632186
• Molecular Formula: C30H34Br2N6O4
• Molecular Weight: 702.45 g/mol
• Exact Mass: 700.10
• IUPAC Name: N,N'-bis[(5-bromo-2-hydroxy-1-propan-2-ylindol-3-yl)imino]octanediamide
• SMILES: CC(C)n1c(O)c(/N=N/C(=O)CCCCCCC(=O)/N=N/c2c(O)n(C(C)C)c3ccc(Br)cc23)c2cc(Br)ccc21
• InChI: InChI=1S/C30H34Br2N6O4/c1-17(2)37-23-13-11-19(31)15-21(23)27(29(37)41)35-33-25(39)9-7-5-6-8-10-26(40)34-36-28-22-16-20(32)12-14-24(22)38(18(3)4)30(28)42/h11-18,41-42H,5-10H2,1-4H3/b35-33+,36-34+
• InChIKey: GRMCYYDKGXGFLH-LBYUQGKWSA-N
• XLogP: 9.96
• TPSA: 133.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.45
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N,N'-bis[(5-bromo-2-hydroxy-1-propan-2-ylindol-3-yl)imino]octanediamide?

The IUPAC name of N,N'-bis[(5-bromo-2-hydroxy-1-propan-2-ylindol-3-yl)imino]octanediamide (CID 4632186) is N,N'-bis[(5-bromo-2-hydroxy-1-propan-2-ylindol-3-yl)imino]octanediamide.

What is the SMILES notation for N,N'-bis[(5-bromo-2-hydroxy-1-propan-2-ylindol-3-yl)imino]octanediamide?

The canonical SMILES for N,N'-bis[(5-bromo-2-hydroxy-1-propan-2-ylindol-3-yl)imino]octanediamide is CC(C)n1c(O)c(/N=N/C(=O)CCCCCCC(=O)/N=N/c2c(O)n(C(C)C)c3ccc(Br)cc23)c2cc(Br)ccc21.

What is the InChIKey of N,N'-bis[(5-bromo-2-hydroxy-1-propan-2-ylindol-3-yl)imino]octanediamide?

The InChIKey is GRMCYYDKGXGFLH-LBYUQGKWSA-N. The full InChI is InChI=1S/C30H34Br2N6O4/c1-17(2)37-23-13-11-19(31)15-21(23)27(29(37)41)35-33-25(39)9-7-5-6-8-10-26(40)34-36-28-22-16-20(32)12-14-24(22)38(18(3)4)30(28)42/h11-18,41-42H,5-10H2,1-4H3/b35-33+,36-34+.

What are the key properties of N,N'-bis[(5-bromo-2-hydroxy-1-propan-2-ylindol-3-yl)imino]octanediamide?

N,N'-bis[(5-bromo-2-hydroxy-1-propan-2-ylindol-3-yl)imino]octanediamide has a molecular weight of 702.45 g/mol, XLogP of 9.96, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[(5-bromo-2-hydroxy-1-propan-2-ylindol-3-yl)imino]octanediamide is sourced from PubChem (CID 4632186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).