2-(5-bromo-3-formylindol-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

C18H14BrN3O2S — CID 3664036

IUPAC2-(5-bromo-3-formylindol-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
SMILESCc1sc(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)c(C#N)c1C
InChIInChI=1S/C18H14BrN3O2S/c1-10-11(2)25-18(15(10)6-20)21-17(24)8-22-7-12(9-23)14-5-13(19)3-4-16(14)22/h3-5,7,9H,8H2,1-2H3,(H,21,24)
InChIKeyOWAHJTLVMAIOQM-UHFFFAOYSA-N
MW416.30 g/mol
LogP4.41
Rot. Bonds4

About 2-(5-bromo-3-formylindol-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

2-(5-bromo-3-formylindol-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide (PubChem CID 3664036) has the molecular formula C18H14BrN3O2S and a molecular weight of 416.30 g/mol. Its IUPAC name is 2-(5-bromo-3-formylindol-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-(5-bromo-3-formylindol-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
PubChem CID3664036
Molecular FormulaC18H14BrN3O2S
Molecular Weight416.30 g/mol
Exact Mass415.00
IUPAC Name2-(5-bromo-3-formylindol-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
SMILESCc1sc(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)c(C#N)c1C
InChIInChI=1S/C18H14BrN3O2S/c1-10-11(2)25-18(15(10)6-20)21-17(24)8-22-7-12(9-23)14-5-13(19)3-4-16(14)22/h3-5,7,9H,8H2,1-2H3,(H,21,24)
InChIKeyOWAHJTLVMAIOQM-UHFFFAOYSA-N
XLogP4.41
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-formylindol-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
The IUPAC name of 2-(5-bromo-3-formylindol-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide (CID 3664036) is 2-(5-bromo-3-formylindol-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide.
What is the SMILES notation for 2-(5-bromo-3-formylindol-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
The canonical SMILES for 2-(5-bromo-3-formylindol-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide is Cc1sc(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)c(C#N)c1C.
What is the InChIKey of 2-(5-bromo-3-formylindol-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
The InChIKey is OWAHJTLVMAIOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O2S/c1-10-11(2)25-18(15(10)6-20)21-17(24)8-22-7-12(9-23)14-5-13(19)3-4-16(14)22/h3-5,7,9H,8H2,1-2H3,(H,21,24).
What are the key properties of 2-(5-bromo-3-formylindol-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
2-(5-bromo-3-formylindol-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide has a molecular weight of 416.30 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-formylindol-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide is sourced from PubChem (CID 3664036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).