N-[1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-5-(2-phenylethynyl)-2-propan-2-yloxybenzamide

C31H32N2O3 — CID 91157106

About N-[1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-5-(2-phenylethynyl)-2-propan-2-yloxybenzamide

N-[1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-5-(2-phenylethynyl)-2-propan-2-yloxybenzamide (PubChem CID 91157106) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-5-(2-phenylethynyl)-2-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-5-(2-phenylethynyl)-2-propan-2-yloxybenzamide
• PubChem CID: 91157106
• Molecular Formula: C31H32N2O3
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.24
• IUPAC Name: N-[1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-5-(2-phenylethynyl)-2-propan-2-yloxybenzamide
• SMILES: CCn1cc(CC(CO)NC(=O)c2cc(C#Cc3ccccc3)ccc2OC(C)C)c2ccccc21
• InChI: InChI=1S/C31H32N2O3/c1-4-33-20-25(27-12-8-9-13-29(27)33)19-26(21-34)32-31(35)28-18-24(16-17-30(28)36-22(2)3)15-14-23-10-6-5-7-11-23/h5-13,16-18,20,22,26,34H,4,19,21H2,1-3H3,(H,32,35)
• InChIKey: OZWVDAARDCPFFA-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 63.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-5-(2-phenylethynyl)-2-propan-2-yloxybenzamide?

The IUPAC name of N-[1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-5-(2-phenylethynyl)-2-propan-2-yloxybenzamide (CID 91157106) is N-[1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-5-(2-phenylethynyl)-2-propan-2-yloxybenzamide.

What is the SMILES notation for N-[1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-5-(2-phenylethynyl)-2-propan-2-yloxybenzamide?

The canonical SMILES for N-[1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-5-(2-phenylethynyl)-2-propan-2-yloxybenzamide is CCn1cc(CC(CO)NC(=O)c2cc(C#Cc3ccccc3)ccc2OC(C)C)c2ccccc21.

What is the InChIKey of N-[1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-5-(2-phenylethynyl)-2-propan-2-yloxybenzamide?

The InChIKey is OZWVDAARDCPFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-4-33-20-25(27-12-8-9-13-29(27)33)19-26(21-34)32-31(35)28-18-24(16-17-30(28)36-22(2)3)15-14-23-10-6-5-7-11-23/h5-13,16-18,20,22,26,34H,4,19,21H2,1-3H3,(H,32,35).

What are the key properties of N-[1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-5-(2-phenylethynyl)-2-propan-2-yloxybenzamide?

N-[1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-5-(2-phenylethynyl)-2-propan-2-yloxybenzamide has a molecular weight of 480.61 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-5-(2-phenylethynyl)-2-propan-2-yloxybenzamide is sourced from PubChem (CID 91157106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).