N-(1-hydroxy-3-phenylpropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide

C31H37N3O5 — CID 4245125

About N-(1-hydroxy-3-phenylpropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide

N-(1-hydroxy-3-phenylpropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide (PubChem CID 4245125) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is N-(1-hydroxy-3-phenylpropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-hydroxy-3-phenylpropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide
• PubChem CID: 4245125
• Molecular Formula: C31H37N3O5
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.27
• IUPAC Name: N-(1-hydroxy-3-phenylpropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide
• SMILES: O=C(CC1CC=CCCCC(=O)OCC(Cc2c[nH]c3ccccc23)NC1=O)NC(CO)Cc1ccccc1
• InChI: InChI=1S/C31H37N3O5/c35-20-25(16-22-10-4-3-5-11-22)33-29(36)18-23-12-6-1-2-7-15-30(37)39-21-26(34-31(23)38)17-24-19-32-28-14-9-8-13-27(24)28/h1,3-6,8-11,13-14,19,23,25-26,32,35H,2,7,12,15-18,20-21H2,(H,33,36)(H,34,38)
• InChIKey: AKJILCJHATVIOK-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 120.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-phenylpropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide?

The IUPAC name of N-(1-hydroxy-3-phenylpropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide (CID 4245125) is N-(1-hydroxy-3-phenylpropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide.

What is the SMILES notation for N-(1-hydroxy-3-phenylpropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide?

The canonical SMILES for N-(1-hydroxy-3-phenylpropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide is O=C(CC1CC=CCCCC(=O)OCC(Cc2c[nH]c3ccccc23)NC1=O)NC(CO)Cc1ccccc1.

What is the InChIKey of N-(1-hydroxy-3-phenylpropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide?

The InChIKey is AKJILCJHATVIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c35-20-25(16-22-10-4-3-5-11-22)33-29(36)18-23-12-6-1-2-7-15-30(37)39-21-26(34-31(23)38)17-24-19-32-28-14-9-8-13-27(24)28/h1,3-6,8-11,13-14,19,23,25-26,32,35H,2,7,12,15-18,20-21H2,(H,33,36)(H,34,38).

What are the key properties of N-(1-hydroxy-3-phenylpropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide?

N-(1-hydroxy-3-phenylpropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide has a molecular weight of 531.65 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-hydroxy-3-phenylpropan-2-yl)-2-[3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide is sourced from PubChem (CID 4245125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).