methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C31H34N4O4 — CID 26138859

About methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26138859) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26138859
• Molecular Formula: C31H34N4O4
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.26
• IUPAC Name: methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(N[C@H]3CCc4ccccc4C3)cnc21
• InChI: InChI=1S/C31H34N4O4/c1-38-17-16-35-29(31(37)39-2)28(34-27(36)15-12-21-8-4-3-5-9-21)26-19-25(20-32-30(26)35)33-24-14-13-22-10-6-7-11-23(22)18-24/h3-11,19-20,24,33H,12-18H2,1-2H3,(H,34,36)/t24-/m0/s1
• InChIKey: VJWRWBZHKQGDBI-DEOSSOPVSA-N
• XLogP: 5.01
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26138859) is methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(N[C@H]3CCc4ccccc4C3)cnc21.

What is the InChIKey of methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is VJWRWBZHKQGDBI-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-38-17-16-35-29(31(37)39-2)28(34-27(36)15-12-21-8-4-3-5-9-21)26-19-25(20-32-30(26)35)33-24-14-13-22-10-6-7-11-23(22)18-24/h3-11,19-20,24,33H,12-18H2,1-2H3,(H,34,36)/t24-/m0/s1.

What are the key properties of methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 526.64 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26138859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).