2-(4-bromoanilino)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide

C21H23BrN4O — CID 6900084

IUPAC2-(4-bromoanilino)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide
SMILESCN1/C(=C\C=N\NC(=O)CNc2ccc(Br)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C21H23BrN4O/c1-21(2)17-6-4-5-7-18(17)26(3)19(21)12-13-24-25-20(27)14-23-16-10-8-15(22)9-11-16/h4-13,23H,14H2,1-3H3,(H,25,27)/b19-12-,24-13+
InChIKeyXXQWJFAUUJESQD-BCFQCKSHSA-N
MW427.35 g/mol
LogP4.27
Rot. Bonds5

About 2-(4-bromoanilino)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide

2-(4-bromoanilino)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide (PubChem CID 6900084) has the molecular formula C21H23BrN4O and a molecular weight of 427.35 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide
PubChem CID6900084
Molecular FormulaC21H23BrN4O
Molecular Weight427.35 g/mol
Exact Mass426.11
IUPAC Name2-(4-bromoanilino)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide
SMILESCN1/C(=C\C=N\NC(=O)CNc2ccc(Br)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C21H23BrN4O/c1-21(2)17-6-4-5-7-18(17)26(3)19(21)12-13-24-25-20(27)14-23-16-10-8-15(22)9-11-16/h4-13,23H,14H2,1-3H3,(H,25,27)/b19-12-,24-13+
InChIKeyXXQWJFAUUJESQD-BCFQCKSHSA-N
XLogP4.27
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(4-bromoanilino)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide?
The IUPAC name of 2-(4-bromoanilino)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide (CID 6900084) is 2-(4-bromoanilino)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide?
The canonical SMILES for 2-(4-bromoanilino)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide is CN1/C(=C\C=N\NC(=O)CNc2ccc(Br)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of 2-(4-bromoanilino)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide?
The InChIKey is XXQWJFAUUJESQD-BCFQCKSHSA-N. The full InChI is InChI=1S/C21H23BrN4O/c1-21(2)17-6-4-5-7-18(17)26(3)19(21)12-13-24-25-20(27)14-23-16-10-8-15(22)9-11-16/h4-13,23H,14H2,1-3H3,(H,25,27)/b19-12-,24-13+.
What are the key properties of 2-(4-bromoanilino)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide?
2-(4-bromoanilino)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide has a molecular weight of 427.35 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide is sourced from PubChem (CID 6900084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).