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

C27H17ClF3IN2O2 — CID 135060436

IUPACethyl 4-(2-chlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
SMILESCCOC(=O)n1c2cc(C(F)(F)F)ccc2c2c(-c3ccccc3Cl)c(I)c(-c3ccccc3)nc21
InChIInChI=1S/C27H17ClF3IN2O2/c1-2-36-26(35)34-20-14-16(27(29,30)31)12-13-18(20)22-21(17-10-6-7-11-19(17)28)23(32)24(33-25(22)34)15-8-4-3-5-9-15/h3-14H,2H2,1H3
InChIKeyJLBAODZSKKSKTC-UHFFFAOYSA-N
MW620.80 g/mol
LogP8.80
Rot. Bonds3

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

ethyl 4-(2-chlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate (PubChem CID 135060436) has the molecular formula C27H17ClF3IN2O2 and a molecular weight of 620.80 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
PubChem CID135060436
Molecular FormulaC27H17ClF3IN2O2
Molecular Weight620.80 g/mol
Exact Mass620.00
IUPAC Nameethyl 4-(2-chlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
SMILESCCOC(=O)n1c2cc(C(F)(F)F)ccc2c2c(-c3ccccc3Cl)c(I)c(-c3ccccc3)nc21
InChIInChI=1S/C27H17ClF3IN2O2/c1-2-36-26(35)34-20-14-16(27(29,30)31)12-13-18(20)22-21(17-10-6-7-11-19(17)28)23(32)24(33-25(22)34)15-8-4-3-5-9-15/h3-14H,2H2,1H3
InChIKeyJLBAODZSKKSKTC-UHFFFAOYSA-N
XLogP8.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
CID 135059758
bis(2-methylpropyl) 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135059759
2-Methylpropyl 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
CID 135059760
diethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135059911
Ethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
CID 135059962
diethyl 4-(2-chlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135059963
Ethyl 4-(2-chlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
CID 135060014
diethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135060015
Ethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
CID 135060109
Ethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
CID 135060193
diethyl 4-(2-chlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135060194
diethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135060437

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate (CID 135060436) is ethyl 4-(2-chlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate is CCOC(=O)n1c2cc(C(F)(F)F)ccc2c2c(-c3ccccc3Cl)c(I)c(-c3ccccc3)nc21.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate?
The InChIKey is JLBAODZSKKSKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF3IN2O2/c1-2-36-26(35)34-20-14-16(27(29,30)31)12-13-18(20)22-21(17-10-6-7-11-19(17)28)23(32)24(33-25(22)34)15-8-4-3-5-9-15/h3-14H,2H2,1H3.
What are the key properties of ethyl 4-(2-chlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate?
ethyl 4-(2-chlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate has a molecular weight of 620.80 g/mol, XLogP of 8.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate is sourced from PubChem (CID 135060436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).