methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-methoxy-4-methylpentan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C28H35N5O4 — CID 26147543

About methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-methoxy-4-methylpentan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-methoxy-4-methylpentan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26147543) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-methoxy-4-methylpentan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-methoxy-4-methylpentan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26147543
• Molecular Formula: C28H35N5O4
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.27
• IUPAC Name: methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-methoxy-4-methylpentan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CC(C)(C)OC)cnc2n1CCc1c[nH]c2ccccc12
• InChI: InChI=1S/C28H35N5O4/c1-17(14-28(3,4)37-6)31-20-13-22-24(32-18(2)34)25(27(35)36-5)33(26(22)30-16-20)12-11-19-15-29-23-10-8-7-9-21(19)23/h7-10,13,15-17,29,31H,11-12,14H2,1-6H3,(H,32,34)/t17-/m0/s1
• InChIKey: WNWRHKCVNZDXGS-KRWDZBQOSA-N
• XLogP: 5.12
• TPSA: 110.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-methoxy-4-methylpentan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-methoxy-4-methylpentan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26147543) is methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-methoxy-4-methylpentan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-methoxy-4-methylpentan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-methoxy-4-methylpentan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CC(C)(C)OC)cnc2n1CCc1c[nH]c2ccccc12.

What is the InChIKey of methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-methoxy-4-methylpentan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is WNWRHKCVNZDXGS-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-17(14-28(3,4)37-6)31-20-13-22-24(32-18(2)34)25(27(35)36-5)33(26(22)30-16-20)12-11-19-15-29-23-10-8-7-9-21(19)23/h7-10,13,15-17,29,31H,11-12,14H2,1-6H3,(H,32,34)/t17-/m0/s1.

What are the key properties of methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-methoxy-4-methylpentan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-methoxy-4-methylpentan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-methoxy-4-methylpentan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26147543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).