5,6-dibromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-1H-indole-3-carboxamide

C20H19Br2N3O2 — CID 134040947

IUPAC5,6-dibromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-1H-indole-3-carboxamide
SMILESCc1cccc(NC(=O)CN(C)C(=O)c2c[nH]c3cc(Br)c(Br)cc23)c1C
InChIInChI=1S/C20H19Br2N3O2/c1-11-5-4-6-17(12(11)2)24-19(26)10-25(3)20(27)14-9-23-18-8-16(22)15(21)7-13(14)18/h4-9,23H,10H2,1-3H3,(H,24,26)
InChIKeyXVEGLCBRFKMDIB-UHFFFAOYSA-N
MW493.20 g/mol
LogP5.02
Rot. Bonds4

About 5,6-dibromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-1H-indole-3-carboxamide

5,6-dibromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-1H-indole-3-carboxamide (PubChem CID 134040947) has the molecular formula C20H19Br2N3O2 and a molecular weight of 493.20 g/mol. Its IUPAC name is 5,6-dibromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-1H-indole-3-carboxamide.

Molecular Properties

Compound Name5,6-dibromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-1H-indole-3-carboxamide
PubChem CID134040947
Molecular FormulaC20H19Br2N3O2
Molecular Weight493.20 g/mol
Exact Mass490.98
IUPAC Name5,6-dibromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-1H-indole-3-carboxamide
SMILESCc1cccc(NC(=O)CN(C)C(=O)c2c[nH]c3cc(Br)c(Br)cc23)c1C
InChIInChI=1S/C20H19Br2N3O2/c1-11-5-4-6-17(12(11)2)24-19(26)10-25(3)20(27)14-9-23-18-8-16(22)15(21)7-13(14)18/h4-9,23H,10H2,1-3H3,(H,24,26)
InChIKeyXVEGLCBRFKMDIB-UHFFFAOYSA-N
XLogP5.02
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.20
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-1H-indole-3-carboxamide?
The IUPAC name of 5,6-dibromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-1H-indole-3-carboxamide (CID 134040947) is 5,6-dibromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-1H-indole-3-carboxamide.
What is the SMILES notation for 5,6-dibromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-1H-indole-3-carboxamide?
The canonical SMILES for 5,6-dibromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-1H-indole-3-carboxamide is Cc1cccc(NC(=O)CN(C)C(=O)c2c[nH]c3cc(Br)c(Br)cc23)c1C.
What is the InChIKey of 5,6-dibromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-1H-indole-3-carboxamide?
The InChIKey is XVEGLCBRFKMDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2N3O2/c1-11-5-4-6-17(12(11)2)24-19(26)10-25(3)20(27)14-9-23-18-8-16(22)15(21)7-13(14)18/h4-9,23H,10H2,1-3H3,(H,24,26).
What are the key properties of 5,6-dibromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-1H-indole-3-carboxamide?
5,6-dibromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-1H-indole-3-carboxamide has a molecular weight of 493.20 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-1H-indole-3-carboxamide is sourced from PubChem (CID 134040947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).