methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(pyrazin-2-ylsulfamoyl)piperidin-3-yl]acetate

C22H24Cl2N6O5S — CID 130408290

About methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(pyrazin-2-ylsulfamoyl)piperidin-3-yl]acetate

methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(pyrazin-2-ylsulfamoyl)piperidin-3-yl]acetate (PubChem CID 130408290) has the molecular formula C22H24Cl2N6O5S and a molecular weight of 555.44 g/mol. Its IUPAC name is methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(pyrazin-2-ylsulfamoyl)piperidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(pyrazin-2-ylsulfamoyl)piperidin-3-yl]acetate
• PubChem CID: 130408290
• Molecular Formula: C22H24Cl2N6O5S
• Molecular Weight: 555.44 g/mol
• Exact Mass: 554.09
• IUPAC Name: methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(pyrazin-2-ylsulfamoyl)piperidin-3-yl]acetate
• SMILES: COC(=O)CC1CN(S(=O)(=O)Nc2cnccn2)CCC1NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C
• InChI: InChI=1S/C22H24Cl2N6O5S/c1-29-17-4-3-15(23)21(24)14(17)10-18(29)22(32)27-16-5-8-30(12-13(16)9-20(31)35-2)36(33,34)28-19-11-25-6-7-26-19/h3-4,6-7,10-11,13,16H,5,8-9,12H2,1-2H3,(H,26,28)(H,27,32)
• InChIKey: OAHOLFSRNOKLMG-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 135.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.44
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(pyrazin-2-ylsulfamoyl)piperidin-3-yl]acetate?

The IUPAC name of methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(pyrazin-2-ylsulfamoyl)piperidin-3-yl]acetate (CID 130408290) is methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(pyrazin-2-ylsulfamoyl)piperidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(pyrazin-2-ylsulfamoyl)piperidin-3-yl]acetate?

The canonical SMILES for methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(pyrazin-2-ylsulfamoyl)piperidin-3-yl]acetate is COC(=O)CC1CN(S(=O)(=O)Nc2cnccn2)CCC1NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C.

What is the InChIKey of methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(pyrazin-2-ylsulfamoyl)piperidin-3-yl]acetate?

The InChIKey is OAHOLFSRNOKLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N6O5S/c1-29-17-4-3-15(23)21(24)14(17)10-18(29)22(32)27-16-5-8-30(12-13(16)9-20(31)35-2)36(33,34)28-19-11-25-6-7-26-19/h3-4,6-7,10-11,13,16H,5,8-9,12H2,1-2H3,(H,26,28)(H,27,32).

What are the key properties of methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(pyrazin-2-ylsulfamoyl)piperidin-3-yl]acetate?

methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(pyrazin-2-ylsulfamoyl)piperidin-3-yl]acetate has a molecular weight of 555.44 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(pyrazin-2-ylsulfamoyl)piperidin-3-yl]acetate is sourced from PubChem (CID 130408290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).