3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-propan-2-yloxy-3-(trifluoromethoxy)phenoxy]indole-2-carboxylic acid

C33H35F3N2O7 — CID 69242701

About 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-propan-2-yloxy-3-(trifluoromethoxy)phenoxy]indole-2-carboxylic acid

3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-propan-2-yloxy-3-(trifluoromethoxy)phenoxy]indole-2-carboxylic acid (PubChem CID 69242701) has the molecular formula C33H35F3N2O7 and a molecular weight of 628.64 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-propan-2-yloxy-3-(trifluoromethoxy)phenoxy]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-propan-2-yloxy-3-(trifluoromethoxy)phenoxy]indole-2-carboxylic acid
• PubChem CID: 69242701
• Molecular Formula: C33H35F3N2O7
• Molecular Weight: 628.64 g/mol
• Exact Mass: 628.24
• IUPAC Name: 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-propan-2-yloxy-3-(trifluoromethoxy)phenoxy]indole-2-carboxylic acid
• SMILES: CC(C)Oc1ccc(-n2c(C(=O)O)c(NC(=O)C(C)(C)C)c3cc(Oc4ccc(OC(C)C)c(OC(F)(F)F)c4)ccc32)cc1
• InChI: InChI=1S/C33H35F3N2O7/c1-18(2)42-21-10-8-20(9-11-21)38-25-14-12-22(16-24(25)28(29(38)30(39)40)37-31(41)32(5,6)7)44-23-13-15-26(43-19(3)4)27(17-23)45-33(34,35)36/h8-19H,1-7H3,(H,37,41)(H,39,40)
• InChIKey: KLYWIIKDOOJFKF-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 108.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.64
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-propan-2-yloxy-3-(trifluoromethoxy)phenoxy]indole-2-carboxylic acid?

The IUPAC name of 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-propan-2-yloxy-3-(trifluoromethoxy)phenoxy]indole-2-carboxylic acid (CID 69242701) is 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-propan-2-yloxy-3-(trifluoromethoxy)phenoxy]indole-2-carboxylic acid.

What is the SMILES notation for 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-propan-2-yloxy-3-(trifluoromethoxy)phenoxy]indole-2-carboxylic acid?

The canonical SMILES for 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-propan-2-yloxy-3-(trifluoromethoxy)phenoxy]indole-2-carboxylic acid is CC(C)Oc1ccc(-n2c(C(=O)O)c(NC(=O)C(C)(C)C)c3cc(Oc4ccc(OC(C)C)c(OC(F)(F)F)c4)ccc32)cc1.

What is the InChIKey of 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-propan-2-yloxy-3-(trifluoromethoxy)phenoxy]indole-2-carboxylic acid?

The InChIKey is KLYWIIKDOOJFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N2O7/c1-18(2)42-21-10-8-20(9-11-21)38-25-14-12-22(16-24(25)28(29(38)30(39)40)37-31(41)32(5,6)7)44-23-13-15-26(43-19(3)4)27(17-23)45-33(34,35)36/h8-19H,1-7H3,(H,37,41)(H,39,40).

What are the key properties of 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-propan-2-yloxy-3-(trifluoromethoxy)phenoxy]indole-2-carboxylic acid?

3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-propan-2-yloxy-3-(trifluoromethoxy)phenoxy]indole-2-carboxylic acid has a molecular weight of 628.64 g/mol, XLogP of 8.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-propan-2-yloxy-3-(trifluoromethoxy)phenoxy]indole-2-carboxylic acid is sourced from PubChem (CID 69242701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).