3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid

C28H25F3N2O5 — CID 69469487

About 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid

3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid (PubChem CID 69469487) has the molecular formula C28H25F3N2O5 and a molecular weight of 526.51 g/mol. Its IUPAC name is 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid
• PubChem CID: 69469487
• Molecular Formula: C28H25F3N2O5
• Molecular Weight: 526.51 g/mol
• Exact Mass: 526.17
• IUPAC Name: 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid
• SMILES: CC(C)Oc1ccc(-c2c(-c3ccc(C(F)(F)F)cn3)ccc3[nH]c(C(=O)O)c(CCCC(=O)O)c23)cc1
• InChI: InChI=1S/C28H25F3N2O5/c1-15(2)38-18-9-6-16(7-10-18)24-19(21-12-8-17(14-32-21)28(29,30)31)11-13-22-25(24)20(4-3-5-23(34)35)26(33-22)27(36)37/h6-15,33H,3-5H2,1-2H3,(H,34,35)(H,36,37)
• InChIKey: YIXHTGZSSSYEMO-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 112.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid (CID 69469487) is 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid is CC(C)Oc1ccc(-c2c(-c3ccc(C(F)(F)F)cn3)ccc3[nH]c(C(=O)O)c(CCCC(=O)O)c23)cc1.

What is the InChIKey of 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid?

The InChIKey is YIXHTGZSSSYEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O5/c1-15(2)38-18-9-6-16(7-10-18)24-19(21-12-8-17(14-32-21)28(29,30)31)11-13-22-25(24)20(4-3-5-23(34)35)26(33-22)27(36)37/h6-15,33H,3-5H2,1-2H3,(H,34,35)(H,36,37).

What are the key properties of 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid?

3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid has a molecular weight of 526.51 g/mol, XLogP of 6.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 69469487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).