N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(4-formylphenyl)ethynyl]-2-propan-2-yloxybenzamide;methanamine

C32H32N4O3 — CID 143753668

About N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(4-formylphenyl)ethynyl]-2-propan-2-yloxybenzamide;methanamine

N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(4-formylphenyl)ethynyl]-2-propan-2-yloxybenzamide;methanamine (PubChem CID 143753668) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(4-formylphenyl)ethynyl]-2-propan-2-yloxybenzamide;methanamine.

Molecular Properties

• Compound Name: N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(4-formylphenyl)ethynyl]-2-propan-2-yloxybenzamide;methanamine
• PubChem CID: 143753668
• Molecular Formula: C32H32N4O3
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.25
• IUPAC Name: N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(4-formylphenyl)ethynyl]-2-propan-2-yloxybenzamide;methanamine
• SMILES: CC(C)Oc1ccc(C#Cc2ccc(C=O)cc2)cc1C(=O)NC(CC#N)Cc1c[nH]c2ccccc12.CN
• InChI: InChI=1S/C31H27N3O3.CH5N/c1-21(2)37-30-14-13-23(10-7-22-8-11-24(20-35)12-9-22)17-28(30)31(36)34-26(15-16-32)18-25-19-33-29-6-4-3-5-27(25)29;1-2/h3-6,8-9,11-14,17,19-21,26,33H,15,18H2,1-2H3,(H,34,36);2H2,1H3
• InChIKey: QVFJGYRLAZAWGW-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 121.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(4-formylphenyl)ethynyl]-2-propan-2-yloxybenzamide;methanamine?

The IUPAC name of N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(4-formylphenyl)ethynyl]-2-propan-2-yloxybenzamide;methanamine (CID 143753668) is N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(4-formylphenyl)ethynyl]-2-propan-2-yloxybenzamide;methanamine.

What is the SMILES notation for N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(4-formylphenyl)ethynyl]-2-propan-2-yloxybenzamide;methanamine?

The canonical SMILES for N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(4-formylphenyl)ethynyl]-2-propan-2-yloxybenzamide;methanamine is CC(C)Oc1ccc(C#Cc2ccc(C=O)cc2)cc1C(=O)NC(CC#N)Cc1c[nH]c2ccccc12.CN.

What is the InChIKey of N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(4-formylphenyl)ethynyl]-2-propan-2-yloxybenzamide;methanamine?

The InChIKey is QVFJGYRLAZAWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3.CH5N/c1-21(2)37-30-14-13-23(10-7-22-8-11-24(20-35)12-9-22)17-28(30)31(36)34-26(15-16-32)18-25-19-33-29-6-4-3-5-27(25)29;1-2/h3-6,8-9,11-14,17,19-21,26,33H,15,18H2,1-2H3,(H,34,36);2H2,1H3.

What are the key properties of N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(4-formylphenyl)ethynyl]-2-propan-2-yloxybenzamide;methanamine?

N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(4-formylphenyl)ethynyl]-2-propan-2-yloxybenzamide;methanamine has a molecular weight of 520.63 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(4-formylphenyl)ethynyl]-2-propan-2-yloxybenzamide;methanamine is sourced from PubChem (CID 143753668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).