7-[3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl-methylamino]-1-methylindazole-3-carboxylic acid

C39H42Cl2N6O4 — CID 145364190

About 7-[3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl-methylamino]-1-methylindazole-3-carboxylic acid

7-[3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl-methylamino]-1-methylindazole-3-carboxylic acid (PubChem CID 145364190) has the molecular formula C39H42Cl2N6O4 and a molecular weight of 729.71 g/mol. Its IUPAC name is 7-[3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl-methylamino]-1-methylindazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl-methylamino]-1-methylindazole-3-carboxylic acid
• PubChem CID: 145364190
• Molecular Formula: C39H42Cl2N6O4
• Molecular Weight: 729.71 g/mol
• Exact Mass: 728.26
• IUPAC Name: 7-[3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl-methylamino]-1-methylindazole-3-carboxylic acid
• SMILES: Cc1cc(OCCCc2c(C=O)n(CCCN(C)c3cccc4c(C(=O)O)nn(C)c34)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
• InChI: InChI=1S/C39H42Cl2N6O4/c1-22-19-26(20-23(2)35(22)41)51-18-9-12-27-28-14-15-30(40)34(33-24(3)42-45(6)25(33)4)38(28)47(32(27)21-48)17-10-16-44(5)31-13-8-11-29-36(39(49)50)43-46(7)37(29)31/h8,11,13-15,19-21H,9-10,12,16-18H2,1-7H3,(H,49,50)
• InChIKey: XSVJSWASDDMWLY-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 107.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.71
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl-methylamino]-1-methylindazole-3-carboxylic acid?

The IUPAC name of 7-[3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl-methylamino]-1-methylindazole-3-carboxylic acid (CID 145364190) is 7-[3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl-methylamino]-1-methylindazole-3-carboxylic acid.

What is the SMILES notation for 7-[3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl-methylamino]-1-methylindazole-3-carboxylic acid?

The canonical SMILES for 7-[3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl-methylamino]-1-methylindazole-3-carboxylic acid is Cc1cc(OCCCc2c(C=O)n(CCCN(C)c3cccc4c(C(=O)O)nn(C)c34)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.

What is the InChIKey of 7-[3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl-methylamino]-1-methylindazole-3-carboxylic acid?

The InChIKey is XSVJSWASDDMWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42Cl2N6O4/c1-22-19-26(20-23(2)35(22)41)51-18-9-12-27-28-14-15-30(40)34(33-24(3)42-45(6)25(33)4)38(28)47(32(27)21-48)17-10-16-44(5)31-13-8-11-29-36(39(49)50)43-46(7)37(29)31/h8,11,13-15,19-21H,9-10,12,16-18H2,1-7H3,(H,49,50).

What are the key properties of 7-[3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl-methylamino]-1-methylindazole-3-carboxylic acid?

7-[3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl-methylamino]-1-methylindazole-3-carboxylic acid has a molecular weight of 729.71 g/mol, XLogP of 8.52, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl-methylamino]-1-methylindazole-3-carboxylic acid is sourced from PubChem (CID 145364190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).