5-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]furan-2-carboxylic acid

C32H33ClN4O5 — CID 118394807

About 5-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]furan-2-carboxylic acid

5-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 118394807) has the molecular formula C32H33ClN4O5 and a molecular weight of 589.09 g/mol. Its IUPAC name is 5-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]furan-2-carboxylic acid
• PubChem CID: 118394807
• Molecular Formula: C32H33ClN4O5
• Molecular Weight: 589.09 g/mol
• Exact Mass: 588.21
• IUPAC Name: 5-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]furan-2-carboxylic acid
• SMILES: Cc1cc(OCCCc2c(C(=O)NCc3ccc(C(=O)O)o3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
• InChI: InChI=1S/C32H33ClN4O5/c1-17-14-22(15-18(2)28(17)33)41-13-7-10-24-23-8-6-9-25(27-19(3)36-37(5)20(27)4)29(23)35-30(24)31(38)34-16-21-11-12-26(42-21)32(39)40/h6,8-9,11-12,14-15,35H,7,10,13,16H2,1-5H3,(H,34,38)(H,39,40)
• InChIKey: ZJAHIUIZCYFUIR-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 122.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.09
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
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 5-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]furan-2-carboxylic acid?

The IUPAC name of 5-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]furan-2-carboxylic acid (CID 118394807) is 5-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]furan-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)NCc3ccc(C(=O)O)o3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.

What is the InChIKey of 5-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]furan-2-carboxylic acid?

The InChIKey is ZJAHIUIZCYFUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O5/c1-17-14-22(15-18(2)28(17)33)41-13-7-10-24-23-8-6-9-25(27-19(3)36-37(5)20(27)4)29(23)35-30(24)31(38)34-16-21-11-12-26(42-21)32(39)40/h6,8-9,11-12,14-15,35H,7,10,13,16H2,1-5H3,(H,34,38)(H,39,40).

What are the key properties of 5-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]furan-2-carboxylic acid?

5-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 589.09 g/mol, XLogP of 6.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 118394807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).