1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(1,3-thiazol-2-ylamino)ethanone;hydroiodide

C15H16IN3O2S — CID 44655353

IUPAC1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(1,3-thiazol-2-ylamino)ethanone;hydroiodide
SMILESCOc1ccc2[nH]c(C)c(C(=O)CNc3nccs3)c2c1.I
InChIInChI=1S/C15H15N3O2S.HI/c1-9-14(13(19)8-17-15-16-5-6-21-15)11-7-10(20-2)3-4-12(11)18-9;/h3-7,18H,8H2,1-2H3,(H,16,17);1H
InChIKeyIZXVEHUVYKQHAK-UHFFFAOYSA-N
MW429.28 g/mol
LogP3.85
Rot. Bonds5

About 1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(1,3-thiazol-2-ylamino)ethanone;hydroiodide

1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(1,3-thiazol-2-ylamino)ethanone;hydroiodide (PubChem CID 44655353) has the molecular formula C15H16IN3O2S and a molecular weight of 429.28 g/mol. Its IUPAC name is 1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(1,3-thiazol-2-ylamino)ethanone;hydroiodide.

Molecular Properties

Compound Name1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(1,3-thiazol-2-ylamino)ethanone;hydroiodide
PubChem CID44655353
Molecular FormulaC15H16IN3O2S
Molecular Weight429.28 g/mol
Exact Mass429.00
IUPAC Name1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(1,3-thiazol-2-ylamino)ethanone;hydroiodide
SMILESCOc1ccc2[nH]c(C)c(C(=O)CNc3nccs3)c2c1.I
InChIInChI=1S/C15H15N3O2S.HI/c1-9-14(13(19)8-17-15-16-5-6-21-15)11-7-10(20-2)3-4-12(11)18-9;/h3-7,18H,8H2,1-2H3,(H,16,17);1H
InChIKeyIZXVEHUVYKQHAK-UHFFFAOYSA-N
XLogP3.85
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(1,3-thiazol-2-ylamino)ethanone;hydroiodide?
The IUPAC name of 1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(1,3-thiazol-2-ylamino)ethanone;hydroiodide (CID 44655353) is 1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(1,3-thiazol-2-ylamino)ethanone;hydroiodide.
What is the SMILES notation for 1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(1,3-thiazol-2-ylamino)ethanone;hydroiodide?
The canonical SMILES for 1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(1,3-thiazol-2-ylamino)ethanone;hydroiodide is COc1ccc2[nH]c(C)c(C(=O)CNc3nccs3)c2c1.I.
What is the InChIKey of 1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(1,3-thiazol-2-ylamino)ethanone;hydroiodide?
The InChIKey is IZXVEHUVYKQHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S.HI/c1-9-14(13(19)8-17-15-16-5-6-21-15)11-7-10(20-2)3-4-12(11)18-9;/h3-7,18H,8H2,1-2H3,(H,16,17);1H.
What are the key properties of 1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(1,3-thiazol-2-ylamino)ethanone;hydroiodide?
1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(1,3-thiazol-2-ylamino)ethanone;hydroiodide has a molecular weight of 429.28 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(1,3-thiazol-2-ylamino)ethanone;hydroiodide is sourced from PubChem (CID 44655353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).