4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]-methylamino]benzoic acid

C35H35Cl2N3O4 — CID 159988841

About 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]-methylamino]benzoic acid

4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]-methylamino]benzoic acid (PubChem CID 159988841) has the molecular formula C35H35Cl2N3O4 and a molecular weight of 632.59 g/mol. Its IUPAC name is 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]-methylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]-methylamino]benzoic acid
• PubChem CID: 159988841
• Molecular Formula: C35H35Cl2N3O4
• Molecular Weight: 632.59 g/mol
• Exact Mass: 631.20
• IUPAC Name: 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]-methylamino]benzoic acid
• SMILES: Cc1cc(OCCCC2=C(C(=O)N(C)c3ccc(C(=O)O)cc3)Cc3c2ccc(Cl)c3-c2c(C)nn(C)c2C)cc(C)c1Cl
• InChI: InChI=1S/C35H35Cl2N3O4/c1-19-16-25(17-20(2)33(19)37)44-15-7-8-26-27-13-14-30(36)32(31-21(3)38-40(6)22(31)4)28(27)18-29(26)34(41)39(5)24-11-9-23(10-12-24)35(42)43/h9-14,16-17H,7-8,15,18H2,1-6H3,(H,42,43)
• InChIKey: OGRJQHGEUMAOJT-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.59
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]-methylamino]benzoic acid (CID 159988841) is 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]-methylamino]benzoic acid.

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

The canonical SMILES for 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]-methylamino]benzoic acid is Cc1cc(OCCCC2=C(C(=O)N(C)c3ccc(C(=O)O)cc3)Cc3c2ccc(Cl)c3-c2c(C)nn(C)c2C)cc(C)c1Cl.

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

The InChIKey is OGRJQHGEUMAOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35Cl2N3O4/c1-19-16-25(17-20(2)33(19)37)44-15-7-8-26-27-13-14-30(36)32(31-21(3)38-40(6)22(31)4)28(27)18-29(26)34(41)39(5)24-11-9-23(10-12-24)35(42)43/h9-14,16-17H,7-8,15,18H2,1-6H3,(H,42,43).

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

4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]-methylamino]benzoic acid has a molecular weight of 632.59 g/mol, XLogP of 8.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]-methylamino]benzoic acid is sourced from PubChem (CID 159988841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).