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

C26H18BrIN2O2 — CID 135060198

IUPACethyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
SMILESCCOC(=O)n1c2ccccc2c2c(-c3ccc(Br)cc3)c(I)c(-c3ccccc3)nc21
InChIInChI=1S/C26H18BrIN2O2/c1-2-32-26(31)30-20-11-7-6-10-19(20)22-21(16-12-14-18(27)15-13-16)23(28)24(29-25(22)30)17-8-4-3-5-9-17/h3-15H,2H2,1H3
InChIKeyDDSXXZSXOOXURQ-UHFFFAOYSA-N
MW597.25 g/mol
LogP7.90
Rot. Bonds3

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

ethyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate (PubChem CID 135060198) has the molecular formula C26H18BrIN2O2 and a molecular weight of 597.25 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
PubChem CID135060198
Molecular FormulaC26H18BrIN2O2
Molecular Weight597.25 g/mol
Exact Mass595.96
IUPAC Nameethyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
SMILESCCOC(=O)n1c2ccccc2c2c(-c3ccc(Br)cc3)c(I)c(-c3ccccc3)nc21
InChIInChI=1S/C26H18BrIN2O2/c1-2-32-26(31)30-20-11-7-6-10-19(20)22-21(16-12-14-18(27)15-13-16)23(28)24(29-25(22)30)17-8-4-3-5-9-17/h3-15H,2H2,1H3
InChIKeyDDSXXZSXOOXURQ-UHFFFAOYSA-N
XLogP7.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.25
LogP ≤ 57.90
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 ethyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate (CID 135060198) is ethyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate is CCOC(=O)n1c2ccccc2c2c(-c3ccc(Br)cc3)c(I)c(-c3ccccc3)nc21.
What is the InChIKey of ethyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
The InChIKey is DDSXXZSXOOXURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrIN2O2/c1-2-32-26(31)30-20-11-7-6-10-19(20)22-21(16-12-14-18(27)15-13-16)23(28)24(29-25(22)30)17-8-4-3-5-9-17/h3-15H,2H2,1H3.
What are the key properties of ethyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
ethyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate has a molecular weight of 597.25 g/mol, XLogP of 7.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate is sourced from PubChem (CID 135060198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).