3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

C33H42ClN5O3 — CID 167247619

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (PubChem CID 167247619) has the molecular formula C33H42ClN5O3 and a molecular weight of 592.18 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
• PubChem CID: 167247619
• Molecular Formula: C33H42ClN5O3
• Molecular Weight: 592.18 g/mol
• Exact Mass: 591.30
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
• SMILES: Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCN(C)CC3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
• InChI: InChI=1S/C33H42ClN5O3/c1-21-19-25(20-22(2)30(21)34)42-18-8-11-27-26-9-7-10-28(29-23(3)35-37(6)24(29)4)31(26)39(32(27)33(40)41)17-16-38-14-12-36(5)13-15-38/h7,9-10,19-20H,8,11-18H2,1-6H3,(H,40,41)
• InChIKey: VIPJKQCQOUSXLV-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 75.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.18
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-1-[2-(4-methylpiperazin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (CID 167247619) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.

What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCN(C)CC3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.

What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

The InChIKey is VIPJKQCQOUSXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN5O3/c1-21-19-25(20-22(2)30(21)34)42-18-8-11-27-26-9-7-10-28(29-23(3)35-37(6)24(29)4)31(26)39(32(27)33(40)41)17-16-38-14-12-36(5)13-15-38/h7,9-10,19-20H,8,11-18H2,1-6H3,(H,40,41).

What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid has a molecular weight of 592.18 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is sourced from PubChem (CID 167247619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).