2-(4-iodoanilino)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide

C21H19IN4O — CID 126371307

IUPAC2-(4-iodoanilino)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
SMILESC#CCn1c(C)c(/C=N\NC(=O)CNc2ccc(I)cc2)c2ccccc21
InChIInChI=1S/C21H19IN4O/c1-3-12-26-15(2)19(18-6-4-5-7-20(18)26)13-24-25-21(27)14-23-17-10-8-16(22)9-11-17/h1,4-11,13,23H,12,14H2,2H3,(H,25,27)/b24-13-
InChIKeyXJKNWZLUXVKUJJ-CFRMEGHHSA-N
MW470.31 g/mol
LogP3.75
Rot. Bonds6

About 2-(4-iodoanilino)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide

2-(4-iodoanilino)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide (PubChem CID 126371307) has the molecular formula C21H19IN4O and a molecular weight of 470.31 g/mol. Its IUPAC name is 2-(4-iodoanilino)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-iodoanilino)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
PubChem CID126371307
Molecular FormulaC21H19IN4O
Molecular Weight470.31 g/mol
Exact Mass470.06
IUPAC Name2-(4-iodoanilino)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
SMILESC#CCn1c(C)c(/C=N\NC(=O)CNc2ccc(I)cc2)c2ccccc21
InChIInChI=1S/C21H19IN4O/c1-3-12-26-15(2)19(18-6-4-5-7-20(18)26)13-24-25-21(27)14-23-17-10-8-16(22)9-11-17/h1,4-11,13,23H,12,14H2,2H3,(H,25,27)/b24-13-
InChIKeyXJKNWZLUXVKUJJ-CFRMEGHHSA-N
XLogP3.75
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide
CID 21380028
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
CID 5427695
N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide
CID 126373985
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
CID 126371539
2-(4-iodoanilino)-N-[(Z)-(1-methylindol-3-yl)methylideneamino]acetamide
CID 126182020
1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]propan-1-amine
CID 126046264
N-[(1,2-dimethylindol-3-yl)methylideneamino]-2-(2-methylanilino)acetamide
CID 948392
2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
CID 17245541
N-[(Z)-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 126394581
N-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 126259376
N-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126043423
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]thiophene-2-carboxamide
CID 4299532

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodoanilino)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-iodoanilino)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide (CID 126371307) is 2-(4-iodoanilino)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-iodoanilino)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-iodoanilino)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide is C#CCn1c(C)c(/C=N\NC(=O)CNc2ccc(I)cc2)c2ccccc21.
What is the InChIKey of 2-(4-iodoanilino)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide?
The InChIKey is XJKNWZLUXVKUJJ-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H19IN4O/c1-3-12-26-15(2)19(18-6-4-5-7-20(18)26)13-24-25-21(27)14-23-17-10-8-16(22)9-11-17/h1,4-11,13,23H,12,14H2,2H3,(H,25,27)/b24-13-.
What are the key properties of 2-(4-iodoanilino)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide?
2-(4-iodoanilino)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide has a molecular weight of 470.31 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodoanilino)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 126371307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).