6-chloro-1-ethyl-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

C36H41ClN4O5 — CID 166722026

About 6-chloro-1-ethyl-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

6-chloro-1-ethyl-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (PubChem CID 166722026) has the molecular formula C36H41ClN4O5 and a molecular weight of 645.20 g/mol. Its IUPAC name is 6-chloro-1-ethyl-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-1-ethyl-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
• PubChem CID: 166722026
• Molecular Formula: C36H41ClN4O5
• Molecular Weight: 645.20 g/mol
• Exact Mass: 644.28
• IUPAC Name: 6-chloro-1-ethyl-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
• SMILES: CCc1nn(CCN2CCOCC2)c(CO)c1-c1c(Cl)ccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CC)c12
• InChI: InChI=1S/C36H41ClN4O5/c1-3-29-33(30(23-42)41(38-29)17-16-39-18-21-45-22-19-39)32-28(37)15-14-27-26(35(36(43)44)40(4-2)34(27)32)12-8-20-46-31-13-7-10-24-9-5-6-11-25(24)31/h5-7,9-11,13-15,42H,3-4,8,12,16-23H2,1-2H3,(H,43,44)
• InChIKey: XHYPZKGVQXDXGL-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 101.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.20
LogP ≤ 5	6.43
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 6-chloro-1-ethyl-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?

The IUPAC name of 6-chloro-1-ethyl-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (CID 166722026) is 6-chloro-1-ethyl-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.

What is the SMILES notation for 6-chloro-1-ethyl-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?

The canonical SMILES for 6-chloro-1-ethyl-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is CCc1nn(CCN2CCOCC2)c(CO)c1-c1c(Cl)ccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CC)c12.

What is the InChIKey of 6-chloro-1-ethyl-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?

The InChIKey is XHYPZKGVQXDXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN4O5/c1-3-29-33(30(23-42)41(38-29)17-16-39-18-21-45-22-19-39)32-28(37)15-14-27-26(35(36(43)44)40(4-2)34(27)32)12-8-20-46-31-13-7-10-24-9-5-6-11-25(24)31/h5-7,9-11,13-15,42H,3-4,8,12,16-23H2,1-2H3,(H,43,44).

What are the key properties of 6-chloro-1-ethyl-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?

6-chloro-1-ethyl-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid has a molecular weight of 645.20 g/mol, XLogP of 6.43, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-ethyl-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is sourced from PubChem (CID 166722026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).