5-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]-3-phenyl-1H-indole-2-carboxamide

C24H17BrN4O — CID 135521444

IUPAC5-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]-3-phenyl-1H-indole-2-carboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccccc12)c1[nH]c2ccc(Br)cc2c1-c1ccccc1
InChIInChI=1S/C24H17BrN4O/c25-17-10-11-21-19(12-17)22(15-6-2-1-3-7-15)23(28-21)24(30)29-27-14-16-13-26-20-9-5-4-8-18(16)20/h1-14,26,28H,(H,29,30)/b27-14+
InChIKeyPNONYGHUKJNYMH-MZJWZYIUSA-N
MW457.33 g/mol
LogP5.84
Rot. Bonds4

About 5-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]-3-phenyl-1H-indole-2-carboxamide

5-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]-3-phenyl-1H-indole-2-carboxamide (PubChem CID 135521444) has the molecular formula C24H17BrN4O and a molecular weight of 457.33 g/mol. Its IUPAC name is 5-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]-3-phenyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]-3-phenyl-1H-indole-2-carboxamide
PubChem CID135521444
Molecular FormulaC24H17BrN4O
Molecular Weight457.33 g/mol
Exact Mass456.06
IUPAC Name5-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]-3-phenyl-1H-indole-2-carboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccccc12)c1[nH]c2ccc(Br)cc2c1-c1ccccc1
InChIInChI=1S/C24H17BrN4O/c25-17-10-11-21-19(12-17)22(15-6-2-1-3-7-15)23(28-21)24(30)29-27-14-16-13-26-20-9-5-4-8-18(16)20/h1-14,26,28H,(H,29,30)/b27-14+
InChIKeyPNONYGHUKJNYMH-MZJWZYIUSA-N
XLogP5.84
TPSA73.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.33
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]-3-phenyl-1H-indole-2-carboxamide?
The IUPAC name of 5-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]-3-phenyl-1H-indole-2-carboxamide (CID 135521444) is 5-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]-3-phenyl-1H-indole-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]-3-phenyl-1H-indole-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]-3-phenyl-1H-indole-2-carboxamide is O=C(N/N=C/c1c[nH]c2ccccc12)c1[nH]c2ccc(Br)cc2c1-c1ccccc1.
What is the InChIKey of 5-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]-3-phenyl-1H-indole-2-carboxamide?
The InChIKey is PNONYGHUKJNYMH-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H17BrN4O/c25-17-10-11-21-19(12-17)22(15-6-2-1-3-7-15)23(28-21)24(30)29-27-14-16-13-26-20-9-5-4-8-18(16)20/h1-14,26,28H,(H,29,30)/b27-14+.
What are the key properties of 5-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]-3-phenyl-1H-indole-2-carboxamide?
5-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]-3-phenyl-1H-indole-2-carboxamide has a molecular weight of 457.33 g/mol, XLogP of 5.84, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]-3-phenyl-1H-indole-2-carboxamide is sourced from PubChem (CID 135521444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).