methyl 5-[[2-methyl-5-[[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C28H25N5O3S — CID 76903079

About methyl 5-[[2-methyl-5-[[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[2-methyl-5-[[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 76903079) has the molecular formula C28H25N5O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is methyl 5-[[2-methyl-5-[[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[2-methyl-5-[[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 76903079
• Molecular Formula: C28H25N5O3S
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.17
• IUPAC Name: methyl 5-[[2-methyl-5-[[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc(-c5csc(C)n5)cc4)ccc3C)cnc2[nH]1
• InChI: InChI=1S/C28H25N5O3S/c1-16-4-9-22(32-27(34)19-7-5-18(6-8-19)25-15-37-17(2)31-25)11-21(16)13-29-23-10-20-12-24(28(35)36-3)33-26(20)30-14-23/h4-12,14-15,29H,13H2,1-3H3,(H,30,33)(H,32,34)
• InChIKey: BJJFGMMHFJGLMC-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-methyl-5-[[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[[2-methyl-5-[[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 76903079) is methyl 5-[[2-methyl-5-[[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[[2-methyl-5-[[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[[2-methyl-5-[[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc(-c5csc(C)n5)cc4)ccc3C)cnc2[nH]1.

What is the InChIKey of methyl 5-[[2-methyl-5-[[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is BJJFGMMHFJGLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3S/c1-16-4-9-22(32-27(34)19-7-5-18(6-8-19)25-15-37-17(2)31-25)11-21(16)13-29-23-10-20-12-24(28(35)36-3)33-26(20)30-14-23/h4-12,14-15,29H,13H2,1-3H3,(H,30,33)(H,32,34).

What are the key properties of methyl 5-[[2-methyl-5-[[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 5-[[2-methyl-5-[[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 511.61 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-methyl-5-[[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 76903079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).