2-methylpropyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate

C28H22BrIN2O2 — CID 135060324

IUPAC2-methylpropyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
SMILESCC(C)COC(=O)n1c2ccccc2c2c(-c3ccc(Br)cc3)c(I)c(-c3ccccc3)nc21
InChIInChI=1S/C28H22BrIN2O2/c1-17(2)16-34-28(33)32-22-11-7-6-10-21(22)24-23(18-12-14-20(29)15-13-18)25(30)26(31-27(24)32)19-8-4-3-5-9-19/h3-15,17H,16H2,1-2H3
InChIKeyYITRYSDLYDZXDD-UHFFFAOYSA-N
MW625.30 g/mol
LogP8.53
Rot. Bonds4

About 2-methylpropyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate

2-methylpropyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate (PubChem CID 135060324) has the molecular formula C28H22BrIN2O2 and a molecular weight of 625.30 g/mol. Its IUPAC name is 2-methylpropyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
PubChem CID135060324
Molecular FormulaC28H22BrIN2O2
Molecular Weight625.30 g/mol
Exact Mass623.99
IUPAC Name2-methylpropyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
SMILESCC(C)COC(=O)n1c2ccccc2c2c(-c3ccc(Br)cc3)c(I)c(-c3ccccc3)nc21
InChIInChI=1S/C28H22BrIN2O2/c1-17(2)16-34-28(33)32-22-11-7-6-10-21(22)24-23(18-12-14-20(29)15-13-18)25(30)26(31-27(24)32)19-8-4-3-5-9-19/h3-15,17H,16H2,1-2H3
InChIKeyYITRYSDLYDZXDD-UHFFFAOYSA-N
XLogP8.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.30
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
The IUPAC name of 2-methylpropyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate (CID 135060324) is 2-methylpropyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate is CC(C)COC(=O)n1c2ccccc2c2c(-c3ccc(Br)cc3)c(I)c(-c3ccccc3)nc21.
What is the InChIKey of 2-methylpropyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
The InChIKey is YITRYSDLYDZXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrIN2O2/c1-17(2)16-34-28(33)32-22-11-7-6-10-21(22)24-23(18-12-14-20(29)15-13-18)25(30)26(31-27(24)32)19-8-4-3-5-9-19/h3-15,17H,16H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
2-methylpropyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate has a molecular weight of 625.30 g/mol, XLogP of 8.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate is sourced from PubChem (CID 135060324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).