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

C22H16BrN3O — CID 6878137

IUPACN-[(E)-benzylideneamino]-5-bromo-3-phenyl-1H-indole-2-carboxamide
SMILESO=C(N/N=C/c1ccccc1)c1[nH]c2ccc(Br)cc2c1-c1ccccc1
InChIInChI=1S/C22H16BrN3O/c23-17-11-12-19-18(13-17)20(16-9-5-2-6-10-16)21(25-19)22(27)26-24-14-15-7-3-1-4-8-15/h1-14,25H,(H,26,27)/b24-14+
InChIKeyRORNMNZPJAKSQR-ZVHZXABRSA-N
MW418.29 g/mol
LogP5.36
Rot. Bonds4

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

N-[(E)-benzylideneamino]-5-bromo-3-phenyl-1H-indole-2-carboxamide (PubChem CID 6878137) has the molecular formula C22H16BrN3O and a molecular weight of 418.29 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-5-bromo-3-phenyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-5-bromo-3-phenyl-1H-indole-2-carboxamide
PubChem CID6878137
Molecular FormulaC22H16BrN3O
Molecular Weight418.29 g/mol
Exact Mass417.05
IUPAC NameN-[(E)-benzylideneamino]-5-bromo-3-phenyl-1H-indole-2-carboxamide
SMILESO=C(N/N=C/c1ccccc1)c1[nH]c2ccc(Br)cc2c1-c1ccccc1
InChIInChI=1S/C22H16BrN3O/c23-17-11-12-19-18(13-17)20(16-9-5-2-6-10-16)21(25-19)22(27)26-24-14-15-7-3-1-4-8-15/h1-14,25H,(H,26,27)/b24-14+
InChIKeyRORNMNZPJAKSQR-ZVHZXABRSA-N
XLogP5.36
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.29
LogP ≤ 55.36
H-Bond Donors ≤ 52
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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Related Compounds

5-bromo-N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-indole-2-carboxamide
CID 135517136
5-bromo-N-[(E)-(4-cyanophenyl)methylideneamino]-3-phenyl-1H-indole-2-carboxamide
CID 10203805
5-bromo-N-(cinnamylideneamino)-3-phenyl-1H-indole-2-carboxamide
CID 3497203
N-[(E)-(4-bromophenyl)methylideneamino]-3-phenyl-1H-indole-2-carboxamide
CID 10273493
[4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate
CID 126402833
3-[5-[(E)-[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]thiophen-2-yl]benzoic acid
CID 175683989
N-[(4-chlorophenyl)methylideneamino]-5-fluoro-3-phenyl-1H-indole-2-carboxamide
CID 70119737
N-[(4-iodophenyl)methylideneamino]-3-phenyl-1H-indole-2-carboxamide
CID 70159294
[4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate
CID 126402094
[4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126400359
N-[(4-chlorophenyl)methylideneamino]-5-nitro-3-phenyl-1H-indole-2-carboxamide
CID 4309657
[4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126399905

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-5-bromo-3-phenyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-5-bromo-3-phenyl-1H-indole-2-carboxamide (CID 6878137) is N-[(E)-benzylideneamino]-5-bromo-3-phenyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-5-bromo-3-phenyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-5-bromo-3-phenyl-1H-indole-2-carboxamide is O=C(N/N=C/c1ccccc1)c1[nH]c2ccc(Br)cc2c1-c1ccccc1.
What is the InChIKey of N-[(E)-benzylideneamino]-5-bromo-3-phenyl-1H-indole-2-carboxamide?
The InChIKey is RORNMNZPJAKSQR-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H16BrN3O/c23-17-11-12-19-18(13-17)20(16-9-5-2-6-10-16)21(25-19)22(27)26-24-14-15-7-3-1-4-8-15/h1-14,25H,(H,26,27)/b24-14+.
What are the key properties of N-[(E)-benzylideneamino]-5-bromo-3-phenyl-1H-indole-2-carboxamide?
N-[(E)-benzylideneamino]-5-bromo-3-phenyl-1H-indole-2-carboxamide has a molecular weight of 418.29 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-5-bromo-3-phenyl-1H-indole-2-carboxamide is sourced from PubChem (CID 6878137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).