methyl 5-(2-methylpropylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C27H34N4O4 — CID 45159214

About methyl 5-(2-methylpropylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-(2-methylpropylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45159214) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is methyl 5-(2-methylpropylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(2-methylpropylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45159214
• Molecular Formula: C27H34N4O4
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.26
• IUPAC Name: methyl 5-(2-methylpropylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C2CCCO2)c2cc(NCC(C)C)cnc2n1CCCc1ccccc1
• InChI: InChI=1S/C27H34N4O4/c1-18(2)16-28-20-15-21-23(30-26(32)22-12-8-14-35-22)24(27(33)34-3)31(25(21)29-17-20)13-7-11-19-9-5-4-6-10-19/h4-6,9-10,15,17-18,22,28H,7-8,11-14,16H2,1-3H3,(H,30,32)
• InChIKey: RVWWWALZYMIVOP-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methylpropylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 5-(2-methylpropylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45159214) is methyl 5-(2-methylpropylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-(2-methylpropylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-(2-methylpropylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)C2CCCO2)c2cc(NCC(C)C)cnc2n1CCCc1ccccc1.

What is the InChIKey of methyl 5-(2-methylpropylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is RVWWWALZYMIVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-18(2)16-28-20-15-21-23(30-26(32)22-12-8-14-35-22)24(27(33)34-3)31(25(21)29-17-20)13-7-11-19-9-5-4-6-10-19/h4-6,9-10,15,17-18,22,28H,7-8,11-14,16H2,1-3H3,(H,30,32).

What are the key properties of methyl 5-(2-methylpropylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 5-(2-methylpropylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(2-methylpropylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45159214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).