methyl 2-(6-bromo-1-methylindol-3-yl)-2-phenyl-2-thiophen-2-ylacetate

C22H18BrNO2S — CID 102309820

IUPACmethyl 2-(6-bromo-1-methylindol-3-yl)-2-phenyl-2-thiophen-2-ylacetate
SMILESCOC(=O)C(c1ccccc1)(c1cccs1)c1cn(C)c2cc(Br)ccc12
InChIInChI=1S/C22H18BrNO2S/c1-24-14-18(17-11-10-16(23)13-19(17)24)22(21(25)26-2,20-9-6-12-27-20)15-7-4-3-5-8-15/h3-14H,1-2H3
InChIKeySTADSUWGJHZHFQ-UHFFFAOYSA-N
MW440.36 g/mol
LogP5.51
Rot. Bonds4

About methyl 2-(6-bromo-1-methylindol-3-yl)-2-phenyl-2-thiophen-2-ylacetate

methyl 2-(6-bromo-1-methylindol-3-yl)-2-phenyl-2-thiophen-2-ylacetate (PubChem CID 102309820) has the molecular formula C22H18BrNO2S and a molecular weight of 440.36 g/mol. Its IUPAC name is methyl 2-(6-bromo-1-methylindol-3-yl)-2-phenyl-2-thiophen-2-ylacetate.

Molecular Properties

Compound Namemethyl 2-(6-bromo-1-methylindol-3-yl)-2-phenyl-2-thiophen-2-ylacetate
PubChem CID102309820
Molecular FormulaC22H18BrNO2S
Molecular Weight440.36 g/mol
Exact Mass439.02
IUPAC Namemethyl 2-(6-bromo-1-methylindol-3-yl)-2-phenyl-2-thiophen-2-ylacetate
SMILESCOC(=O)C(c1ccccc1)(c1cccs1)c1cn(C)c2cc(Br)ccc12
InChIInChI=1S/C22H18BrNO2S/c1-24-14-18(17-11-10-16(23)13-19(17)24)22(21(25)26-2,20-9-6-12-27-20)15-7-4-3-5-8-15/h3-14H,1-2H3
InChIKeySTADSUWGJHZHFQ-UHFFFAOYSA-N
XLogP5.51
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.36
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-bromo-1-methylindol-3-yl)-2-phenyl-2-thiophen-2-ylacetate?
The IUPAC name of methyl 2-(6-bromo-1-methylindol-3-yl)-2-phenyl-2-thiophen-2-ylacetate (CID 102309820) is methyl 2-(6-bromo-1-methylindol-3-yl)-2-phenyl-2-thiophen-2-ylacetate.
What is the SMILES notation for methyl 2-(6-bromo-1-methylindol-3-yl)-2-phenyl-2-thiophen-2-ylacetate?
The canonical SMILES for methyl 2-(6-bromo-1-methylindol-3-yl)-2-phenyl-2-thiophen-2-ylacetate is COC(=O)C(c1ccccc1)(c1cccs1)c1cn(C)c2cc(Br)ccc12.
What is the InChIKey of methyl 2-(6-bromo-1-methylindol-3-yl)-2-phenyl-2-thiophen-2-ylacetate?
The InChIKey is STADSUWGJHZHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO2S/c1-24-14-18(17-11-10-16(23)13-19(17)24)22(21(25)26-2,20-9-6-12-27-20)15-7-4-3-5-8-15/h3-14H,1-2H3.
What are the key properties of methyl 2-(6-bromo-1-methylindol-3-yl)-2-phenyl-2-thiophen-2-ylacetate?
methyl 2-(6-bromo-1-methylindol-3-yl)-2-phenyl-2-thiophen-2-ylacetate has a molecular weight of 440.36 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-bromo-1-methylindol-3-yl)-2-phenyl-2-thiophen-2-ylacetate is sourced from PubChem (CID 102309820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).