2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)indol-6-yl]ethynyl]benzoic acid

C32H29N3O3 — CID 122688624

About 2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)indol-6-yl]ethynyl]benzoic acid

2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)indol-6-yl]ethynyl]benzoic acid (PubChem CID 122688624) has the molecular formula C32H29N3O3 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)indol-6-yl]ethynyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)indol-6-yl]ethynyl]benzoic acid
• PubChem CID: 122688624
• Molecular Formula: C32H29N3O3
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.22
• IUPAC Name: 2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)indol-6-yl]ethynyl]benzoic acid
• SMILES: O=C(O)c1cccc(C#Cc2ccc3ccn(CCCN4CCOCC4)c3c2)c1-c1ccc2cc[nH]c2c1
• InChI: InChI=1S/C32H29N3O3/c36-32(37)28-4-1-3-26(31(28)27-10-9-24-11-13-33-29(24)22-27)8-6-23-5-7-25-12-16-35(30(25)21-23)15-2-14-34-17-19-38-20-18-34/h1,3-5,7,9-13,16,21-22,33H,2,14-15,17-20H2,(H,36,37)
• InChIKey: CDLXQLQDCNIHAU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 70.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.61
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 2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)indol-6-yl]ethynyl]benzoic acid?

The IUPAC name of 2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)indol-6-yl]ethynyl]benzoic acid (CID 122688624) is 2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)indol-6-yl]ethynyl]benzoic acid.

What is the SMILES notation for 2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)indol-6-yl]ethynyl]benzoic acid?

The canonical SMILES for 2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)indol-6-yl]ethynyl]benzoic acid is O=C(O)c1cccc(C#Cc2ccc3ccn(CCCN4CCOCC4)c3c2)c1-c1ccc2cc[nH]c2c1.

What is the InChIKey of 2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)indol-6-yl]ethynyl]benzoic acid?

The InChIKey is CDLXQLQDCNIHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O3/c36-32(37)28-4-1-3-26(31(28)27-10-9-24-11-13-33-29(24)22-27)8-6-23-5-7-25-12-16-35(30(25)21-23)15-2-14-34-17-19-38-20-18-34/h1,3-5,7,9-13,16,21-22,33H,2,14-15,17-20H2,(H,36,37).

What are the key properties of 2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)indol-6-yl]ethynyl]benzoic acid?

2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)indol-6-yl]ethynyl]benzoic acid has a molecular weight of 503.60 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)indol-6-yl]ethynyl]benzoic acid is sourced from PubChem (CID 122688624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).