methyl 3-acetamido-5-(4-hydroxybutan-2-ylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C25H29N5O4 — CID 45164592

About methyl 3-acetamido-5-(4-hydroxybutan-2-ylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-acetamido-5-(4-hydroxybutan-2-ylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45164592) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is methyl 3-acetamido-5-(4-hydroxybutan-2-ylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-acetamido-5-(4-hydroxybutan-2-ylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45164592
• Molecular Formula: C25H29N5O4
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.22
• IUPAC Name: methyl 3-acetamido-5-(4-hydroxybutan-2-ylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(C)=O)c2cc(NC(C)CCO)cnc2n1CCc1c[nH]c2ccccc12
• InChI: InChI=1S/C25H29N5O4/c1-15(9-11-31)28-18-12-20-22(29-16(2)32)23(25(33)34-3)30(24(20)27-14-18)10-8-17-13-26-21-7-5-4-6-19(17)21/h4-7,12-15,26,28,31H,8-11H2,1-3H3,(H,29,32)
• InChIKey: ZKVKCJJPVBKTQI-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 121.27 Ų
• H-Bond Donors: 4
• 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	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-acetamido-5-(4-hydroxybutan-2-ylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45164592) is methyl 3-acetamido-5-(4-hydroxybutan-2-ylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 3-acetamido-5-(4-hydroxybutan-2-ylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(C)=O)c2cc(NC(C)CCO)cnc2n1CCc1c[nH]c2ccccc12.

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

The InChIKey is ZKVKCJJPVBKTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-15(9-11-31)28-18-12-20-22(29-16(2)32)23(25(33)34-3)30(24(20)27-14-18)10-8-17-13-26-21-7-5-4-6-19(17)21/h4-7,12-15,26,28,31H,8-11H2,1-3H3,(H,29,32).

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

methyl 3-acetamido-5-(4-hydroxybutan-2-ylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 3.69, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-acetamido-5-(4-hydroxybutan-2-ylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45164592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).