7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

C37H32N4O4 — CID 166625069

About 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 166625069) has the molecular formula C37H32N4O4 and a molecular weight of 596.69 g/mol. Its IUPAC name is 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• PubChem CID: 166625069
• Molecular Formula: C37H32N4O4
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.24
• IUPAC Name: 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• SMILES: Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c(COc2ccc3ccncc3c2)nn1C
• InChI: InChI=1S/C37H32N4O4/c1-23-34(32(40-41(23)2)22-45-27-16-15-24-17-18-38-21-26(24)20-27)31-12-6-11-29-30(36(37(42)43)39-35(29)31)13-7-19-44-33-14-5-9-25-8-3-4-10-28(25)33/h3-6,8-12,14-18,20-21,39H,7,13,19,22H2,1-2H3,(H,42,43)
• InChIKey: AESVOHYVDHPIND-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 102.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The IUPAC name of 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (CID 166625069) is 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

What is the SMILES notation for 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The canonical SMILES for 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c(COc2ccc3ccncc3c2)nn1C.

What is the InChIKey of 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The InChIKey is AESVOHYVDHPIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O4/c1-23-34(32(40-41(23)2)22-45-27-16-15-24-17-18-38-21-26(24)20-27)31-12-6-11-29-30(36(37(42)43)39-35(29)31)13-7-19-44-33-14-5-9-25-8-3-4-10-28(25)33/h3-6,8-12,14-18,20-21,39H,7,13,19,22H2,1-2H3,(H,42,43).

What are the key properties of 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 596.69 g/mol, XLogP of 7.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 166625069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).