2-methylpropanal;1-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazol-5-yl]methoxy]indol-1-yl]cyclopropane-1-carboxylic acid

C27H29F3N4O4 — CID 143147487

About 2-methylpropanal;1-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazol-5-yl]methoxy]indol-1-yl]cyclopropane-1-carboxylic acid

2-methylpropanal;1-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazol-5-yl]methoxy]indol-1-yl]cyclopropane-1-carboxylic acid (PubChem CID 143147487) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is 2-methylpropanal;1-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazol-5-yl]methoxy]indol-1-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-methylpropanal;1-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazol-5-yl]methoxy]indol-1-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 143147487
• Molecular Formula: C27H29F3N4O4
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.21
• IUPAC Name: 2-methylpropanal;1-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazol-5-yl]methoxy]indol-1-yl]cyclopropane-1-carboxylic acid
• SMILES: CC(C)C=O.CC1=NN(c2ccc(C(F)(F)F)cc2)NC1COc1ccc2c(ccn2C2(C(=O)O)CC2)c1
• InChI: InChI=1S/C23H21F3N4O3.C4H8O/c1-14-19(28-30(27-14)17-4-2-16(3-5-17)23(24,25)26)13-33-18-6-7-20-15(12-18)8-11-29(20)22(9-10-22)21(31)32;1-4(2)3-5/h2-8,11-12,19,28H,9-10,13H2,1H3,(H,31,32);3-4H,1-2H3
• InChIKey: APEPNFKRORUYOY-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 96.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanal;1-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazol-5-yl]methoxy]indol-1-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-methylpropanal;1-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazol-5-yl]methoxy]indol-1-yl]cyclopropane-1-carboxylic acid (CID 143147487) is 2-methylpropanal;1-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazol-5-yl]methoxy]indol-1-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-methylpropanal;1-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazol-5-yl]methoxy]indol-1-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-methylpropanal;1-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazol-5-yl]methoxy]indol-1-yl]cyclopropane-1-carboxylic acid is CC(C)C=O.CC1=NN(c2ccc(C(F)(F)F)cc2)NC1COc1ccc2c(ccn2C2(C(=O)O)CC2)c1.

What is the InChIKey of 2-methylpropanal;1-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazol-5-yl]methoxy]indol-1-yl]cyclopropane-1-carboxylic acid?

The InChIKey is APEPNFKRORUYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3.C4H8O/c1-14-19(28-30(27-14)17-4-2-16(3-5-17)23(24,25)26)13-33-18-6-7-20-15(12-18)8-11-29(20)22(9-10-22)21(31)32;1-4(2)3-5/h2-8,11-12,19,28H,9-10,13H2,1H3,(H,31,32);3-4H,1-2H3.

What are the key properties of 2-methylpropanal;1-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazol-5-yl]methoxy]indol-1-yl]cyclopropane-1-carboxylic acid?

2-methylpropanal;1-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazol-5-yl]methoxy]indol-1-yl]cyclopropane-1-carboxylic acid has a molecular weight of 530.55 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropanal;1-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazol-5-yl]methoxy]indol-1-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 143147487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).