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

C32H35N5O4 — CID 98237352

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

methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-(4-methoxyphenyl)butan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 98237352) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-(4-methoxyphenyl)butan-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-(4-methoxyphenyl)butan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 98237352
• Molecular Formula: C32H35N5O4
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-(4-methoxyphenyl)butan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CCc3ccc(OC)cc3)cnc2n1CCc1c[nH]c2ccccc12
• InChI: InChI=1S/C32H35N5O4/c1-20(9-10-22-11-13-25(40-3)14-12-22)35-24-17-27-29(36-21(2)38)30(32(39)41-4)37(31(27)34-19-24)16-15-23-18-33-28-8-6-5-7-26(23)28/h5-8,11-14,17-20,33,35H,9-10,15-16H2,1-4H3,(H,36,38)/t20-/m0/s1
• InChIKey: ZJRNEFTZPNPSST-FQEVSTJZSA-N
• XLogP: 5.95
• TPSA: 110.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	5.95
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-(4-methoxyphenyl)butan-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-(4-methoxyphenyl)butan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 98237352) is methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-(4-methoxyphenyl)butan-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-(4-methoxyphenyl)butan-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-(4-methoxyphenyl)butan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CCc3ccc(OC)cc3)cnc2n1CCc1c[nH]c2ccccc12.

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

The InChIKey is ZJRNEFTZPNPSST-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-20(9-10-22-11-13-25(40-3)14-12-22)35-24-17-27-29(36-21(2)38)30(32(39)41-4)37(31(27)34-19-24)16-15-23-18-33-28-8-6-5-7-26(23)28/h5-8,11-14,17-20,33,35H,9-10,15-16H2,1-4H3,(H,36,38)/t20-/m0/s1.

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

methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-(4-methoxyphenyl)butan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 553.66 g/mol, XLogP of 5.95, 11 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-(4-methoxyphenyl)butan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 98237352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).