methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate

C39H34N6O4S — CID 146634462

About methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634462) has the molecular formula C39H34N6O4S and a molecular weight of 682.81 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 146634462
• Molecular Formula: C39H34N6O4S
• Molecular Weight: 682.81 g/mol
• Exact Mass: 682.24
• IUPAC Name: methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3nc(C)n(C)n3)c1)n2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C39H34N6O4S/c1-27-41-37(42-43(27)2)31-19-13-18-30(22-31)35-23-33-34(39(46)49-3)24-40-38(36(33)45(35)50(47,48)32-20-11-6-12-21-32)44(25-28-14-7-4-8-15-28)26-29-16-9-5-10-17-29/h4-24H,25-26H2,1-3H3
• InChIKey: IHJRZRXGFKLJCU-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 112.21 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.81
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634462) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3nc(C)n(C)n3)c1)n2S(=O)(=O)c1ccccc1.

What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is IHJRZRXGFKLJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N6O4S/c1-27-41-37(42-43(27)2)31-19-13-18-30(22-31)35-23-33-34(39(46)49-3)24-40-38(36(33)45(35)50(47,48)32-20-11-6-12-21-32)44(25-28-14-7-4-8-15-28)26-29-16-9-5-10-17-29/h4-24H,25-26H2,1-3H3.

What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 682.81 g/mol, XLogP of 7.04, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).