2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide

C24H17Br2N7O4 — CID 137226370

About 2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide

2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide (PubChem CID 137226370) has the molecular formula C24H17Br2N7O4 and a molecular weight of 627.25 g/mol. Its IUPAC name is 2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide.

Molecular Properties

• Compound Name: 2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
• PubChem CID: 137226370
• Molecular Formula: C24H17Br2N7O4
• Molecular Weight: 627.25 g/mol
• Exact Mass: 624.97
• IUPAC Name: 2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
• SMILES: Cc1[nH]c(C(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)c(C)c1C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12
• InChI: InChI=1S/C24H17Br2N7O4/c1-9-17(21(34)32-30-19-13-7-11(25)3-5-15(13)28-22(19)35)10(2)27-18(9)24(37)33-31-20-14-8-12(26)4-6-16(14)29-23(20)36/h3-8,27-29,35-36H,1-2H3/b32-30+,33-31+
• InChIKey: KTNHZPOBFKKKSS-RRPBDJRISA-N
• XLogP: 7.38
• TPSA: 171.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.25
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide?

The IUPAC name of 2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide (CID 137226370) is 2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide.

What is the SMILES notation for 2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide?

The canonical SMILES for 2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide is Cc1[nH]c(C(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)c(C)c1C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12.

What is the InChIKey of 2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide?

The InChIKey is KTNHZPOBFKKKSS-RRPBDJRISA-N. The full InChI is InChI=1S/C24H17Br2N7O4/c1-9-17(21(34)32-30-19-13-7-11(25)3-5-15(13)28-22(19)35)10(2)27-18(9)24(37)33-31-20-14-8-12(26)4-6-16(14)29-23(20)36/h3-8,27-29,35-36H,1-2H3/b32-30+,33-31+.

What are the key properties of 2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide?

2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide has a molecular weight of 627.25 g/mol, XLogP of 7.38, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide is sourced from PubChem (CID 137226370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).