7-(2-imidazol-1-yl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-(2-oxo-2-piperazin-1-ylethyl)indole-2-carboxylic acid

C37H36N6O4 — CID 68937287

About 7-(2-imidazol-1-yl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-(2-oxo-2-piperazin-1-ylethyl)indole-2-carboxylic acid

7-(2-imidazol-1-yl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-(2-oxo-2-piperazin-1-ylethyl)indole-2-carboxylic acid (PubChem CID 68937287) has the molecular formula C37H36N6O4 and a molecular weight of 628.73 g/mol. Its IUPAC name is 7-(2-imidazol-1-yl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-(2-oxo-2-piperazin-1-ylethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-(2-imidazol-1-yl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-(2-oxo-2-piperazin-1-ylethyl)indole-2-carboxylic acid
• PubChem CID: 68937287
• Molecular Formula: C37H36N6O4
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.28
• IUPAC Name: 7-(2-imidazol-1-yl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-(2-oxo-2-piperazin-1-ylethyl)indole-2-carboxylic acid
• SMILES: Cc1ccnc(-n2ccnc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CC(=O)N3CCNCC3)c12
• InChI: InChI=1S/C37H36N6O4/c1-25-14-15-40-36(42-21-18-39-24-42)33(25)30-11-5-10-28-29(12-6-22-47-31-13-4-8-26-7-2-3-9-27(26)31)35(37(45)46)43(34(28)30)23-32(44)41-19-16-38-17-20-41/h2-5,7-11,13-15,18,21,24,38H,6,12,16-17,19-20,22-23H2,1H3,(H,45,46)
• InChIKey: ZZKICOFWGKKSRR-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 114.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-imidazol-1-yl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-(2-oxo-2-piperazin-1-ylethyl)indole-2-carboxylic acid?

The IUPAC name of 7-(2-imidazol-1-yl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-(2-oxo-2-piperazin-1-ylethyl)indole-2-carboxylic acid (CID 68937287) is 7-(2-imidazol-1-yl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-(2-oxo-2-piperazin-1-ylethyl)indole-2-carboxylic acid.

What is the SMILES notation for 7-(2-imidazol-1-yl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-(2-oxo-2-piperazin-1-ylethyl)indole-2-carboxylic acid?

The canonical SMILES for 7-(2-imidazol-1-yl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-(2-oxo-2-piperazin-1-ylethyl)indole-2-carboxylic acid is Cc1ccnc(-n2ccnc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CC(=O)N3CCNCC3)c12.

What is the InChIKey of 7-(2-imidazol-1-yl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-(2-oxo-2-piperazin-1-ylethyl)indole-2-carboxylic acid?

The InChIKey is ZZKICOFWGKKSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N6O4/c1-25-14-15-40-36(42-21-18-39-24-42)33(25)30-11-5-10-28-29(12-6-22-47-31-13-4-8-26-7-2-3-9-27(26)31)35(37(45)46)43(34(28)30)23-32(44)41-19-16-38-17-20-41/h2-5,7-11,13-15,18,21,24,38H,6,12,16-17,19-20,22-23H2,1H3,(H,45,46).

What are the key properties of 7-(2-imidazol-1-yl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-(2-oxo-2-piperazin-1-ylethyl)indole-2-carboxylic acid?

7-(2-imidazol-1-yl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-(2-oxo-2-piperazin-1-ylethyl)indole-2-carboxylic acid has a molecular weight of 628.73 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-imidazol-1-yl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-(2-oxo-2-piperazin-1-ylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 68937287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).