3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1,5-dimethyl-3-(pyrrolidin-1-ylmethyl)pyrazol-4-yl]-1H-indole-2-carboxylic acid

C30H35ClN4O3 — CID 118394687

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1,5-dimethyl-3-(pyrrolidin-1-ylmethyl)pyrazol-4-yl]-1H-indole-2-carboxylic acid

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1,5-dimethyl-3-(pyrrolidin-1-ylmethyl)pyrazol-4-yl]-1H-indole-2-carboxylic acid (PubChem CID 118394687) has the molecular formula C30H35ClN4O3 and a molecular weight of 535.09 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1,5-dimethyl-3-(pyrrolidin-1-ylmethyl)pyrazol-4-yl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1,5-dimethyl-3-(pyrrolidin-1-ylmethyl)pyrazol-4-yl]-1H-indole-2-carboxylic acid
• PubChem CID: 118394687
• Molecular Formula: C30H35ClN4O3
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.24
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1,5-dimethyl-3-(pyrrolidin-1-ylmethyl)pyrazol-4-yl]-1H-indole-2-carboxylic acid
• SMILES: Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(CN5CCCC5)nn(C)c4C)cccc23)cc(C)c1Cl
• InChI: InChI=1S/C30H35ClN4O3/c1-18-15-21(16-19(2)27(18)31)38-14-8-11-23-22-9-7-10-24(28(22)32-29(23)30(36)37)26-20(3)34(4)33-25(26)17-35-12-5-6-13-35/h7,9-10,15-16,32H,5-6,8,11-14,17H2,1-4H3,(H,36,37)
• InChIKey: USDNDYSOMSWDIH-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 83.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
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 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1,5-dimethyl-3-(pyrrolidin-1-ylmethyl)pyrazol-4-yl]-1H-indole-2-carboxylic acid?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1,5-dimethyl-3-(pyrrolidin-1-ylmethyl)pyrazol-4-yl]-1H-indole-2-carboxylic acid (CID 118394687) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1,5-dimethyl-3-(pyrrolidin-1-ylmethyl)pyrazol-4-yl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1,5-dimethyl-3-(pyrrolidin-1-ylmethyl)pyrazol-4-yl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1,5-dimethyl-3-(pyrrolidin-1-ylmethyl)pyrazol-4-yl]-1H-indole-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(CN5CCCC5)nn(C)c4C)cccc23)cc(C)c1Cl.

What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1,5-dimethyl-3-(pyrrolidin-1-ylmethyl)pyrazol-4-yl]-1H-indole-2-carboxylic acid?

The InChIKey is USDNDYSOMSWDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O3/c1-18-15-21(16-19(2)27(18)31)38-14-8-11-23-22-9-7-10-24(28(22)32-29(23)30(36)37)26-20(3)34(4)33-25(26)17-35-12-5-6-13-35/h7,9-10,15-16,32H,5-6,8,11-14,17H2,1-4H3,(H,36,37).

What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1,5-dimethyl-3-(pyrrolidin-1-ylmethyl)pyrazol-4-yl]-1H-indole-2-carboxylic acid?

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1,5-dimethyl-3-(pyrrolidin-1-ylmethyl)pyrazol-4-yl]-1H-indole-2-carboxylic acid has a molecular weight of 535.09 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1,5-dimethyl-3-(pyrrolidin-1-ylmethyl)pyrazol-4-yl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118394687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).