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

C38H42Cl2N4O4 — CID 145363595

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

3-[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]butan-2-yl-methylamino]benzoic acid (PubChem CID 145363595) has the molecular formula C38H42Cl2N4O4 and a molecular weight of 689.68 g/mol. Its IUPAC name is 3-[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]butan-2-yl-methylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]butan-2-yl-methylamino]benzoic acid
• PubChem CID: 145363595
• Molecular Formula: C38H42Cl2N4O4
• Molecular Weight: 689.68 g/mol
• Exact Mass: 688.26
• IUPAC Name: 3-[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]butan-2-yl-methylamino]benzoic acid
• SMILES: CCC(Cn1c(C=O)c(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c21)N(C)c1cccc(C(=O)O)c1
• InChI: InChI=1S/C38H42Cl2N4O4/c1-8-27(42(6)28-12-9-11-26(19-28)38(46)47)20-44-33(21-45)30(13-10-16-48-29-17-22(2)36(40)23(3)18-29)31-14-15-32(39)35(37(31)44)34-24(4)41-43(7)25(34)5/h9,11-12,14-15,17-19,21,27H,8,10,13,16,20H2,1-7H3,(H,46,47)
• InChIKey: ICDZREFCNPRBJX-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 89.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.68
LogP ≤ 5	9.02
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]butan-2-yl-methylamino]benzoic acid (CID 145363595) is 3-[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]butan-2-yl-methylamino]benzoic acid.

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

The canonical SMILES for 3-[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]butan-2-yl-methylamino]benzoic acid is CCC(Cn1c(C=O)c(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c21)N(C)c1cccc(C(=O)O)c1.

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

The InChIKey is ICDZREFCNPRBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Cl2N4O4/c1-8-27(42(6)28-12-9-11-26(19-28)38(46)47)20-44-33(21-45)30(13-10-16-48-29-17-22(2)36(40)23(3)18-29)31-14-15-32(39)35(37(31)44)34-24(4)41-43(7)25(34)5/h9,11-12,14-15,17-19,21,27H,8,10,13,16,20H2,1-7H3,(H,46,47).

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

3-[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]butan-2-yl-methylamino]benzoic acid has a molecular weight of 689.68 g/mol, XLogP of 9.02, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]butan-2-yl-methylamino]benzoic acid is sourced from PubChem (CID 145363595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).