N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C24H30N4O5 — CID 167074912

About N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 167074912) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 167074912
• Molecular Formula: C24H30N4O5
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.22
• IUPAC Name: N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)NC(C(=O)N3CC(C=O)CC3C#N)C(C)OC(C)(C)C)cc12
• InChI: InChI=1S/C24H30N4O5/c1-14(33-24(2,3)4)21(23(31)28-12-15(13-29)9-16(28)11-25)27-22(30)19-10-17-18(26-19)7-6-8-20(17)32-5/h6-8,10,13-16,21,26H,9,12H2,1-5H3,(H,27,30)
• InChIKey: STBABJXQBYAADO-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 124.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 167074912) is N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)NC(C(=O)N3CC(C=O)CC3C#N)C(C)OC(C)(C)C)cc12.

What is the InChIKey of N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is STBABJXQBYAADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-14(33-24(2,3)4)21(23(31)28-12-15(13-29)9-16(28)11-25)27-22(30)19-10-17-18(26-19)7-6-8-20(17)32-5/h6-8,10,13-16,21,26H,9,12H2,1-5H3,(H,27,30).

What are the key properties of N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 167074912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).