N-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide

C22H19BrN4O — CID 4152229

IUPACN-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)NN=Cc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C22H19BrN4O/c1-14-3-4-15(2)27(14)19-8-5-16(6-9-19)22(28)26-25-13-17-12-24-21-10-7-18(23)11-20(17)21/h3-13,24H,1-2H3,(H,26,28)
InChIKeyOHOYILHHSUHMEN-UHFFFAOYSA-N
MW435.33 g/mol
LogP5.10
Rot. Bonds4

About N-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide

N-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 4152229) has the molecular formula C22H19BrN4O and a molecular weight of 435.33 g/mol. Its IUPAC name is N-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
PubChem CID4152229
Molecular FormulaC22H19BrN4O
Molecular Weight435.33 g/mol
Exact Mass434.07
IUPAC NameN-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)NN=Cc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C22H19BrN4O/c1-14-3-4-15(2)27(14)19-8-5-16(6-9-19)22(28)26-25-13-17-12-24-21-10-7-18(23)11-20(17)21/h3-13,24H,1-2H3,(H,26,28)
InChIKeyOHOYILHHSUHMEN-UHFFFAOYSA-N
XLogP5.10
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]benzamide
CID 135606782
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]pyridine-3-carboxamide
CID 135755129
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136782182
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N'-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]pentanediamide
CID 135509604
N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-chlorobenzamide
CID 136773544
5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 135563380
3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide
CID 5153685
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135489043
1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689914
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 135684409
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 6030530
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 136919400

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The IUPAC name of N-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide (CID 4152229) is N-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide.
What is the SMILES notation for N-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The canonical SMILES for N-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1ccc(C)n1-c1ccc(C(=O)NN=Cc2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of N-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The InChIKey is OHOYILHHSUHMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O/c1-14-3-4-15(2)27(14)19-8-5-16(6-9-19)22(28)26-25-13-17-12-24-21-10-7-18(23)11-20(17)21/h3-13,24H,1-2H3,(H,26,28).
What are the key properties of N-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
N-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 435.33 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 4152229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).