bis(2-methylpropyl) 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate

C33H32BrIN2O4 — CID 135060199

IUPACbis(2-methylpropyl) 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
SMILESCC(C)COC(=O)N1C(c2ccccc2)=C(I)C(c2ccc(Br)cc2)c2c1n(C(=O)OCC(C)C)c1ccccc21
InChIInChI=1S/C33H32BrIN2O4/c1-20(2)18-40-32(38)36-26-13-9-8-12-25(26)28-27(22-14-16-24(34)17-15-22)29(35)30(23-10-6-5-7-11-23)37(31(28)36)33(39)41-19-21(3)4/h5-17,20-21,27H,18-19H2,1-4H3
InChIKeyLVVGQWATPXDUCH-UHFFFAOYSA-N
MW727.44 g/mol
LogP9.59
Rot. Bonds6

About bis(2-methylpropyl) 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate

bis(2-methylpropyl) 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate (PubChem CID 135060199) has the molecular formula C33H32BrIN2O4 and a molecular weight of 727.44 g/mol. Its IUPAC name is bis(2-methylpropyl) 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
PubChem CID135060199
Molecular FormulaC33H32BrIN2O4
Molecular Weight727.44 g/mol
Exact Mass726.06
IUPAC Namebis(2-methylpropyl) 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
SMILESCC(C)COC(=O)N1C(c2ccccc2)=C(I)C(c2ccc(Br)cc2)c2c1n(C(=O)OCC(C)C)c1ccccc21
InChIInChI=1S/C33H32BrIN2O4/c1-20(2)18-40-32(38)36-26-13-9-8-12-25(26)28-27(22-14-16-24(34)17-15-22)29(35)30(23-10-6-5-7-11-23)37(31(28)36)33(39)41-19-21(3)4/h5-17,20-21,27H,18-19H2,1-4H3
InChIKeyLVVGQWATPXDUCH-UHFFFAOYSA-N
XLogP9.59
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.44
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate (CID 135060199) is bis(2-methylpropyl) 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate is CC(C)COC(=O)N1C(c2ccccc2)=C(I)C(c2ccc(Br)cc2)c2c1n(C(=O)OCC(C)C)c1ccccc21.
What is the InChIKey of bis(2-methylpropyl) 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The InChIKey is LVVGQWATPXDUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrIN2O4/c1-20(2)18-40-32(38)36-26-13-9-8-12-25(26)28-27(22-14-16-24(34)17-15-22)29(35)30(23-10-6-5-7-11-23)37(31(28)36)33(39)41-19-21(3)4/h5-17,20-21,27H,18-19H2,1-4H3.
What are the key properties of bis(2-methylpropyl) 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
bis(2-methylpropyl) 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate has a molecular weight of 727.44 g/mol, XLogP of 9.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate is sourced from PubChem (CID 135060199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).