3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carbonyl]amino]benzoic acid

C33H30ClN3O4 — CID 118395017

About 3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carbonyl]amino]benzoic acid

3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carbonyl]amino]benzoic acid (PubChem CID 118395017) has the molecular formula C33H30ClN3O4 and a molecular weight of 568.07 g/mol. Its IUPAC name is 3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carbonyl]amino]benzoic acid
• PubChem CID: 118395017
• Molecular Formula: C33H30ClN3O4
• Molecular Weight: 568.07 g/mol
• Exact Mass: 567.19
• IUPAC Name: 3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carbonyl]amino]benzoic acid
• SMILES: Cc1cc(OCCCc2c(C(=O)Nc3cccc(C(=O)O)c3)[nH]c3c(-c4cccnc4C)cccc23)cc(C)c1Cl
• InChI: InChI=1S/C33H30ClN3O4/c1-19-16-24(17-20(2)29(19)34)41-15-7-13-28-27-11-5-10-26(25-12-6-14-35-21(25)3)30(27)37-31(28)32(38)36-23-9-4-8-22(18-23)33(39)40/h4-6,8-12,14,16-18,37H,7,13,15H2,1-3H3,(H,36,38)(H,39,40)
• InChIKey: DRCDPCIBARTALN-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.07
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carbonyl]amino]benzoic acid?

The IUPAC name of 3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carbonyl]amino]benzoic acid (CID 118395017) is 3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carbonyl]amino]benzoic acid is Cc1cc(OCCCc2c(C(=O)Nc3cccc(C(=O)O)c3)[nH]c3c(-c4cccnc4C)cccc23)cc(C)c1Cl.

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

The InChIKey is DRCDPCIBARTALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN3O4/c1-19-16-24(17-20(2)29(19)34)41-15-7-13-28-27-11-5-10-26(25-12-6-14-35-21(25)3)30(27)37-31(28)32(38)36-23-9-4-8-22(18-23)33(39)40/h4-6,8-12,14,16-18,37H,7,13,15H2,1-3H3,(H,36,38)(H,39,40).

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

3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carbonyl]amino]benzoic acid has a molecular weight of 568.07 g/mol, XLogP of 7.77, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118395017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).