1-(2-methoxy-2-oxoethyl)-6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid

C27H29F3N2O5 — CID 66852361

About 1-(2-methoxy-2-oxoethyl)-6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid

1-(2-methoxy-2-oxoethyl)-6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid (PubChem CID 66852361) has the molecular formula C27H29F3N2O5 and a molecular weight of 518.53 g/mol. Its IUPAC name is 1-(2-methoxy-2-oxoethyl)-6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2-methoxy-2-oxoethyl)-6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
• PubChem CID: 66852361
• Molecular Formula: C27H29F3N2O5
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.20
• IUPAC Name: 1-(2-methoxy-2-oxoethyl)-6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
• SMILES: COC(=O)CC1c2[nH]c3ccc(OCc4ccc(CC(C)C)c(C(F)(F)F)c4)cc3c2CCN1C(=O)O
• InChI: InChI=1S/C27H29F3N2O5/c1-15(2)10-17-5-4-16(11-21(17)27(28,29)30)14-37-18-6-7-22-20(12-18)19-8-9-32(26(34)35)23(25(19)31-22)13-24(33)36-3/h4-7,11-12,15,23,31H,8-10,13-14H2,1-3H3,(H,34,35)
• InChIKey: QFHFAARYJFUDFA-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-oxoethyl)-6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?

The IUPAC name of 1-(2-methoxy-2-oxoethyl)-6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid (CID 66852361) is 1-(2-methoxy-2-oxoethyl)-6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid.

What is the SMILES notation for 1-(2-methoxy-2-oxoethyl)-6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?

The canonical SMILES for 1-(2-methoxy-2-oxoethyl)-6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid is COC(=O)CC1c2[nH]c3ccc(OCc4ccc(CC(C)C)c(C(F)(F)F)c4)cc3c2CCN1C(=O)O.

What is the InChIKey of 1-(2-methoxy-2-oxoethyl)-6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?

The InChIKey is QFHFAARYJFUDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O5/c1-15(2)10-17-5-4-16(11-21(17)27(28,29)30)14-37-18-6-7-22-20(12-18)19-8-9-32(26(34)35)23(25(19)31-22)13-24(33)36-3/h4-7,11-12,15,23,31H,8-10,13-14H2,1-3H3,(H,34,35).

What are the key properties of 1-(2-methoxy-2-oxoethyl)-6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?

1-(2-methoxy-2-oxoethyl)-6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid has a molecular weight of 518.53 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxy-2-oxoethyl)-6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid is sourced from PubChem (CID 66852361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).