methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-(1-methoxypropan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C25H29N5O4 — CID 45161699

About methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-(1-methoxypropan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-(1-methoxypropan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45161699) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-(1-methoxypropan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-(1-methoxypropan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45161699
• Molecular Formula: C25H29N5O4
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.22
• IUPAC Name: methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-(1-methoxypropan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COCC(C)Nc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CCc1c[nH]c2ccccc12
• InChI: InChI=1S/C25H29N5O4/c1-15(14-33-3)28-18-11-20-22(29-16(2)31)23(25(32)34-4)30(24(20)27-13-18)10-9-17-12-26-21-8-6-5-7-19(17)21/h5-8,11-13,15,26,28H,9-10,14H2,1-4H3,(H,29,31)
• InChIKey: UVOGAPNEGKFNEG-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 110.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	3.95
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-(1-methoxypropan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-(1-methoxypropan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45161699) is methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-(1-methoxypropan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-(1-methoxypropan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-(1-methoxypropan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COCC(C)Nc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CCc1c[nH]c2ccccc12.

What is the InChIKey of methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-(1-methoxypropan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is UVOGAPNEGKFNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-15(14-33-3)28-18-11-20-22(29-16(2)31)23(25(32)34-4)30(24(20)27-13-18)10-9-17-12-26-21-8-6-5-7-19(17)21/h5-8,11-13,15,26,28H,9-10,14H2,1-4H3,(H,29,31).

What are the key properties of methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-(1-methoxypropan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-(1-methoxypropan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 3.95, 9 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-(1-methoxypropan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45161699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).