6-chloro-7-[5-ethyl-1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

C30H27ClF3N3O4 — CID 155123517

About 6-chloro-7-[5-ethyl-1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

6-chloro-7-[5-ethyl-1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 155123517) has the molecular formula C30H27ClF3N3O4 and a molecular weight of 586.01 g/mol. Its IUPAC name is 6-chloro-7-[5-ethyl-1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-7-[5-ethyl-1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• PubChem CID: 155123517
• Molecular Formula: C30H27ClF3N3O4
• Molecular Weight: 586.01 g/mol
• Exact Mass: 585.16
• IUPAC Name: 6-chloro-7-[5-ethyl-1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• SMILES: CCc1c(-c2c(Cl)ccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c(C(O)C(F)(F)F)nn1C
• InChI: InChI=1S/C30H27ClF3N3O4/c1-3-21-24(27(36-37(21)2)28(38)30(32,33)34)23-20(31)14-13-19-18(26(29(39)40)35-25(19)23)11-7-15-41-22-12-6-9-16-8-4-5-10-17(16)22/h4-6,8-10,12-14,28,35,38H,3,7,11,15H2,1-2H3,(H,39,40)
• InChIKey: ODZUZVHICGLZEQ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 100.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.01
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-7-[5-ethyl-1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The IUPAC name of 6-chloro-7-[5-ethyl-1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (CID 155123517) is 6-chloro-7-[5-ethyl-1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

What is the SMILES notation for 6-chloro-7-[5-ethyl-1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The canonical SMILES for 6-chloro-7-[5-ethyl-1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is CCc1c(-c2c(Cl)ccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c(C(O)C(F)(F)F)nn1C.

What is the InChIKey of 6-chloro-7-[5-ethyl-1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The InChIKey is ODZUZVHICGLZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N3O4/c1-3-21-24(27(36-37(21)2)28(38)30(32,33)34)23-20(31)14-13-19-18(26(29(39)40)35-25(19)23)11-7-15-41-22-12-6-9-16-8-4-5-10-17(16)22/h4-6,8-10,12-14,28,35,38H,3,7,11,15H2,1-2H3,(H,39,40).

What are the key properties of 6-chloro-7-[5-ethyl-1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

6-chloro-7-[5-ethyl-1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 586.01 g/mol, XLogP of 7.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[5-ethyl-1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 155123517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).