5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-2-methylpyridine-3-carboxylic acid

C33H33Cl2N5O4 — CID 118395085

About 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-2-methylpyridine-3-carboxylic acid

5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-2-methylpyridine-3-carboxylic acid (PubChem CID 118395085) has the molecular formula C33H33Cl2N5O4 and a molecular weight of 634.56 g/mol. Its IUPAC name is 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-2-methylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-2-methylpyridine-3-carboxylic acid
• PubChem CID: 118395085
• Molecular Formula: C33H33Cl2N5O4
• Molecular Weight: 634.56 g/mol
• Exact Mass: 633.19
• IUPAC Name: 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-2-methylpyridine-3-carboxylic acid
• SMILES: Cc1cc(OCCCc2c(C(=O)Nc3cnc(C)c(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
• InChI: InChI=1S/C33H33Cl2N5O4/c1-16-12-22(13-17(2)29(16)35)44-11-7-8-23-24-9-10-26(34)28(27-19(4)39-40(6)20(27)5)30(24)38-31(23)32(41)37-21-14-25(33(42)43)18(3)36-15-21/h9-10,12-15,38H,7-8,11H2,1-6H3,(H,37,41)(H,42,43)
• InChIKey: LEPOZLXIRGHBGV-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 122.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.56
LogP ≤ 5	7.77
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-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-2-methylpyridine-3-carboxylic acid?

The IUPAC name of 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-2-methylpyridine-3-carboxylic acid (CID 118395085) is 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-2-methylpyridine-3-carboxylic acid.

What is the SMILES notation for 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-2-methylpyridine-3-carboxylic acid?

The canonical SMILES for 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-2-methylpyridine-3-carboxylic acid is Cc1cc(OCCCc2c(C(=O)Nc3cnc(C)c(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.

What is the InChIKey of 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-2-methylpyridine-3-carboxylic acid?

The InChIKey is LEPOZLXIRGHBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N5O4/c1-16-12-22(13-17(2)29(16)35)44-11-7-8-23-24-9-10-26(34)28(27-19(4)39-40(6)20(27)5)30(24)38-31(23)32(41)37-21-14-25(33(42)43)18(3)36-15-21/h9-10,12-15,38H,7-8,11H2,1-6H3,(H,37,41)(H,42,43).

What are the key properties of 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-2-methylpyridine-3-carboxylic acid?

5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-2-methylpyridine-3-carboxylic acid has a molecular weight of 634.56 g/mol, XLogP of 7.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 118395085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).