3-[2-[3-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-propan-2-yloxyphenyl]ethynyl]-N-(3-hydroxypropyl)benzamide;methanamine

C33H39N3O4 — CID 143691009

About 3-[2-[3-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-propan-2-yloxyphenyl]ethynyl]-N-(3-hydroxypropyl)benzamide;methanamine

3-[2-[3-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-propan-2-yloxyphenyl]ethynyl]-N-(3-hydroxypropyl)benzamide;methanamine (PubChem CID 143691009) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is 3-[2-[3-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-propan-2-yloxyphenyl]ethynyl]-N-(3-hydroxypropyl)benzamide;methanamine.

Molecular Properties

• Compound Name: 3-[2-[3-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-propan-2-yloxyphenyl]ethynyl]-N-(3-hydroxypropyl)benzamide;methanamine
• PubChem CID: 143691009
• Molecular Formula: C33H39N3O4
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.29
• IUPAC Name: 3-[2-[3-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-propan-2-yloxyphenyl]ethynyl]-N-(3-hydroxypropyl)benzamide;methanamine
• SMILES: CC(C)Oc1ccc(C#Cc2cccc(C(=O)NCCCO)c2)cc1C(CO)Cc1c[nH]c2ccccc12.CN
• InChI: InChI=1S/C32H34N2O4.CH5N/c1-22(2)38-31-14-13-24(12-11-23-7-5-8-25(17-23)32(37)33-15-6-16-35)18-29(31)27(21-36)19-26-20-34-30-10-4-3-9-28(26)30;1-2/h3-5,7-10,13-14,17-18,20,22,27,34-36H,6,15-16,19,21H2,1-2H3,(H,33,37);2H2,1H3
• InChIKey: DUNZNQVBXAYUPA-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 120.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-propan-2-yloxyphenyl]ethynyl]-N-(3-hydroxypropyl)benzamide;methanamine?

The IUPAC name of 3-[2-[3-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-propan-2-yloxyphenyl]ethynyl]-N-(3-hydroxypropyl)benzamide;methanamine (CID 143691009) is 3-[2-[3-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-propan-2-yloxyphenyl]ethynyl]-N-(3-hydroxypropyl)benzamide;methanamine.

What is the SMILES notation for 3-[2-[3-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-propan-2-yloxyphenyl]ethynyl]-N-(3-hydroxypropyl)benzamide;methanamine?

The canonical SMILES for 3-[2-[3-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-propan-2-yloxyphenyl]ethynyl]-N-(3-hydroxypropyl)benzamide;methanamine is CC(C)Oc1ccc(C#Cc2cccc(C(=O)NCCCO)c2)cc1C(CO)Cc1c[nH]c2ccccc12.CN.

What is the InChIKey of 3-[2-[3-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-propan-2-yloxyphenyl]ethynyl]-N-(3-hydroxypropyl)benzamide;methanamine?

The InChIKey is DUNZNQVBXAYUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O4.CH5N/c1-22(2)38-31-14-13-24(12-11-23-7-5-8-25(17-23)32(37)33-15-6-16-35)18-29(31)27(21-36)19-26-20-34-30-10-4-3-9-28(26)30;1-2/h3-5,7-10,13-14,17-18,20,22,27,34-36H,6,15-16,19,21H2,1-2H3,(H,33,37);2H2,1H3.

What are the key properties of 3-[2-[3-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-propan-2-yloxyphenyl]ethynyl]-N-(3-hydroxypropyl)benzamide;methanamine?

3-[2-[3-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-propan-2-yloxyphenyl]ethynyl]-N-(3-hydroxypropyl)benzamide;methanamine has a molecular weight of 541.69 g/mol, XLogP of 4.36, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-propan-2-yloxyphenyl]ethynyl]-N-(3-hydroxypropyl)benzamide;methanamine is sourced from PubChem (CID 143691009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).