5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid

C35H34F3N3O5 — CID 142136201

About 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid

5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid (PubChem CID 142136201) has the molecular formula C35H34F3N3O5 and a molecular weight of 633.67 g/mol. Its IUPAC name is 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid
• PubChem CID: 142136201
• Molecular Formula: C35H34F3N3O5
• Molecular Weight: 633.67 g/mol
• Exact Mass: 633.25
• IUPAC Name: 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid
• SMILES: C/C=C(\C=C(/C)Cn1c(C(=O)O)c(-c2ccc(OC)cc2)c2cc(OCCCN(C)c3nc4ccccc4o3)ccc21)C(F)(F)F
• InChI: InChI=1S/C35H34F3N3O5/c1-5-24(35(36,37)38)19-22(2)21-41-29-16-15-26(45-18-8-17-40(3)34-39-28-9-6-7-10-30(28)46-34)20-27(29)31(32(41)33(42)43)23-11-13-25(44-4)14-12-23/h5-7,9-16,19-20H,8,17-18,21H2,1-4H3,(H,42,43)/b22-19+,24-5+
• InChIKey: VGNCYOYYTGZECN-MUVGVCFSSA-N
• XLogP: 8.52
• TPSA: 89.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.67
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid?

The IUPAC name of 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid (CID 142136201) is 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid.

What is the SMILES notation for 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid?

The canonical SMILES for 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid is C/C=C(\C=C(/C)Cn1c(C(=O)O)c(-c2ccc(OC)cc2)c2cc(OCCCN(C)c3nc4ccccc4o3)ccc21)C(F)(F)F.

What is the InChIKey of 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid?

The InChIKey is VGNCYOYYTGZECN-MUVGVCFSSA-N. The full InChI is InChI=1S/C35H34F3N3O5/c1-5-24(35(36,37)38)19-22(2)21-41-29-16-15-26(45-18-8-17-40(3)34-39-28-9-6-7-10-30(28)46-34)20-27(29)31(32(41)33(42)43)23-11-13-25(44-4)14-12-23/h5-7,9-16,19-20H,8,17-18,21H2,1-4H3,(H,42,43)/b22-19+,24-5+.

What are the key properties of 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid?

5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid has a molecular weight of 633.67 g/mol, XLogP of 8.52, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid is sourced from PubChem (CID 142136201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).