methyl 2-[2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate

C17H16BrN3O3S — CID 52687410

IUPACmethyl 2-[2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)Cn2c(C)c(Br)c3ccccc32)n1
InChIInChI=1S/C17H16BrN3O3S/c1-10-16(18)12-5-3-4-6-13(12)21(10)8-14(22)20-17-19-11(9-25-17)7-15(23)24-2/h3-6,9H,7-8H2,1-2H3,(H,19,20,22)
InChIKeyVAVLRYLQQXFGSF-UHFFFAOYSA-N
MW422.30 g/mol
LogP3.52
Rot. Bonds5

About methyl 2-[2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 52687410) has the molecular formula C17H16BrN3O3S and a molecular weight of 422.30 g/mol. Its IUPAC name is methyl 2-[2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID52687410
Molecular FormulaC17H16BrN3O3S
Molecular Weight422.30 g/mol
Exact Mass421.01
IUPAC Namemethyl 2-[2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)Cn2c(C)c(Br)c3ccccc32)n1
InChIInChI=1S/C17H16BrN3O3S/c1-10-16(18)12-5-3-4-6-13(12)21(10)8-14(22)20-17-19-11(9-25-17)7-15(23)24-2/h3-6,9H,7-8H2,1-2H3,(H,19,20,22)
InChIKeyVAVLRYLQQXFGSF-UHFFFAOYSA-N
XLogP3.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

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2-(3-bromo-2-methylindol-1-yl)-N-[2-(methanesulfonamido)phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 52687410) is methyl 2-[2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NC(=O)Cn2c(C)c(Br)c3ccccc32)n1.
What is the InChIKey of methyl 2-[2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is VAVLRYLQQXFGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3S/c1-10-16(18)12-5-3-4-6-13(12)21(10)8-14(22)20-17-19-11(9-25-17)7-15(23)24-2/h3-6,9H,7-8H2,1-2H3,(H,19,20,22).
What are the key properties of methyl 2-[2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 422.30 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 52687410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).