methyl 3-benzamido-5-[[4-(2-hydroxyethoxy)phenyl]methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C30H32N4O6 — CID 98307781

About methyl 3-benzamido-5-[[4-(2-hydroxyethoxy)phenyl]methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-benzamido-5-[[4-(2-hydroxyethoxy)phenyl]methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 98307781) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is methyl 3-benzamido-5-[[4-(2-hydroxyethoxy)phenyl]methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-benzamido-5-[[4-(2-hydroxyethoxy)phenyl]methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 98307781
• Molecular Formula: C30H32N4O6
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.23
• IUPAC Name: methyl 3-benzamido-5-[[4-(2-hydroxyethoxy)phenyl]methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccc(OCCO)cc3)cnc2n1C[C@H]1CCCO1
• InChI: InChI=1S/C30H32N4O6/c1-38-30(37)27-26(33-29(36)21-6-3-2-4-7-21)25-16-22(18-32-28(25)34(27)19-24-8-5-14-39-24)31-17-20-9-11-23(12-10-20)40-15-13-35/h2-4,6-7,9-12,16,18,24,31,35H,5,8,13-15,17,19H2,1H3,(H,33,36)/t24-/m1/s1
• InChIKey: GAAOKHZDRLRLBO-XMMPIXPASA-N
• XLogP: 4.24
• TPSA: 123.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-5-[[4-(2-hydroxyethoxy)phenyl]methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-benzamido-5-[[4-(2-hydroxyethoxy)phenyl]methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 98307781) is methyl 3-benzamido-5-[[4-(2-hydroxyethoxy)phenyl]methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-benzamido-5-[[4-(2-hydroxyethoxy)phenyl]methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-benzamido-5-[[4-(2-hydroxyethoxy)phenyl]methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccc(OCCO)cc3)cnc2n1C[C@H]1CCCO1.

What is the InChIKey of methyl 3-benzamido-5-[[4-(2-hydroxyethoxy)phenyl]methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is GAAOKHZDRLRLBO-XMMPIXPASA-N. The full InChI is InChI=1S/C30H32N4O6/c1-38-30(37)27-26(33-29(36)21-6-3-2-4-7-21)25-16-22(18-32-28(25)34(27)19-24-8-5-14-39-24)31-17-20-9-11-23(12-10-20)40-15-13-35/h2-4,6-7,9-12,16,18,24,31,35H,5,8,13-15,17,19H2,1H3,(H,33,36)/t24-/m1/s1.

What are the key properties of methyl 3-benzamido-5-[[4-(2-hydroxyethoxy)phenyl]methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 3-benzamido-5-[[4-(2-hydroxyethoxy)phenyl]methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 544.61 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-benzamido-5-[[4-(2-hydroxyethoxy)phenyl]methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 98307781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).