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

C25H21F3N2O3 — CID 69492243

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

3-methyl-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid (PubChem CID 69492243) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 3-methyl-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid
• PubChem CID: 69492243
• Molecular Formula: C25H21F3N2O3
• Molecular Weight: 454.45 g/mol
• Exact Mass: 454.15
• IUPAC Name: 3-methyl-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid
• SMILES: Cc1c(C(=O)O)[nH]c2ccc(-c3ccc(C(F)(F)F)cn3)c(-c3ccc(OC(C)C)cc3)c12
• InChI: InChI=1S/C25H21F3N2O3/c1-13(2)33-17-7-4-15(5-8-17)22-18(19-10-6-16(12-29-19)25(26,27)28)9-11-20-21(22)14(3)23(30-20)24(31)32/h4-13,30H,1-3H3,(H,31,32)
• InChIKey: NKCUGDPBYXFQPT-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 75.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.45
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-methyl-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid (CID 69492243) is 3-methyl-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid.

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

The canonical SMILES for 3-methyl-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c2ccc(-c3ccc(C(F)(F)F)cn3)c(-c3ccc(OC(C)C)cc3)c12.

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

The InChIKey is NKCUGDPBYXFQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c1-13(2)33-17-7-4-15(5-8-17)22-18(19-10-6-16(12-29-19)25(26,27)28)9-11-20-21(22)14(3)23(30-20)24(31)32/h4-13,30H,1-3H3,(H,31,32).

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

3-methyl-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid has a molecular weight of 454.45 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 69492243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).