2-methylpropyl 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate

C29H29ClF3IN2O2 — CID 135059760

About 2-methylpropyl 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate

2-methylpropyl 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate (PubChem CID 135059760) has the molecular formula C29H29ClF3IN2O2 and a molecular weight of 656.91 g/mol. Its IUPAC name is 2-methylpropyl 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
• PubChem CID: 135059760
• Molecular Formula: C29H29ClF3IN2O2
• Molecular Weight: 656.91 g/mol
• Exact Mass: 656.09
• IUPAC Name: 2-methylpropyl 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
• SMILES: CCCCCCc1nc2c(c(-c3ccccc3Cl)c1I)c1ccc(C(F)(F)F)cc1n2C(=O)OCC(C)C
• InChI: InChI=1S/C29H29ClF3IN2O2/c1-4-5-6-7-12-22-26(34)24(19-10-8-9-11-21(19)30)25-20-14-13-18(29(31,32)33)15-23(20)36(27(25)35-22)28(37)38-16-17(2)3/h8-11,13-15,17H,4-7,12,16H2,1-3H3
• InChIKey: ODYJUEKTZKRGIW-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.91
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate?

The IUPAC name of 2-methylpropyl 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate (CID 135059760) is 2-methylpropyl 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate.

What is the SMILES notation for 2-methylpropyl 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate?

The canonical SMILES for 2-methylpropyl 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate is CCCCCCc1nc2c(c(-c3ccccc3Cl)c1I)c1ccc(C(F)(F)F)cc1n2C(=O)OCC(C)C.

What is the InChIKey of 2-methylpropyl 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate?

The InChIKey is ODYJUEKTZKRGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3IN2O2/c1-4-5-6-7-12-22-26(34)24(19-10-8-9-11-21(19)30)25-20-14-13-18(29(31,32)33)15-23(20)36(27(25)35-22)28(37)38-16-17(2)3/h8-11,13-15,17H,4-7,12,16H2,1-3H3.

What are the key properties of 2-methylpropyl 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate?

2-methylpropyl 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate has a molecular weight of 656.91 g/mol, XLogP of 9.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate is sourced from PubChem (CID 135059760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).