4-methoxy-N-[5-[5-[(2S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide

C29H28N6O3 — CID 51136897

About 4-methoxy-N-[5-[5-[(2S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide

4-methoxy-N-[5-[5-[(2S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide (PubChem CID 51136897) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-methoxy-N-[5-[5-[(2S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[5-[5-[(2S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
• PubChem CID: 51136897
• Molecular Formula: C29H28N6O3
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.22
• IUPAC Name: 4-methoxy-N-[5-[5-[(2S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
• SMILES: COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4cn(C)c5ccccc45)n3)cn2)cc1
• InChI: InChI=1S/C29H28N6O3/c1-34-17-21(23-6-3-4-7-24(23)34)18-35-15-5-8-25(35)29-32-27(33-38-29)20-11-14-26(30-16-20)31-28(36)19-9-12-22(37-2)13-10-19/h3-4,6-7,9-14,16-17,25H,5,8,15,18H2,1-2H3,(H,30,31,36)/t25-/m0/s1
• InChIKey: OSZGANBTULHISE-VWLOTQADSA-N
• XLogP: 5.22
• TPSA: 98.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-[5-[(2S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?

The IUPAC name of 4-methoxy-N-[5-[5-[(2S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide (CID 51136897) is 4-methoxy-N-[5-[5-[(2S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[5-[5-[(2S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?

The canonical SMILES for 4-methoxy-N-[5-[5-[(2S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide is COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4cn(C)c5ccccc45)n3)cn2)cc1.

What is the InChIKey of 4-methoxy-N-[5-[5-[(2S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?

The InChIKey is OSZGANBTULHISE-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-34-17-21(23-6-3-4-7-24(23)34)18-35-15-5-8-25(35)29-32-27(33-38-29)20-11-14-26(30-16-20)31-28(36)19-9-12-22(37-2)13-10-19/h3-4,6-7,9-14,16-17,25H,5,8,15,18H2,1-2H3,(H,30,31,36)/t25-/m0/s1.

What are the key properties of 4-methoxy-N-[5-[5-[(2S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?

4-methoxy-N-[5-[5-[(2S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide has a molecular weight of 508.58 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[5-[5-[(2S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 51136897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).