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

C27H16Cl2F3IN2O2 — CID 135060438

IUPACethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
SMILESCCOC(=O)n1c2cc(C(F)(F)F)ccc2c2c(-c3cccc(Cl)c3Cl)c(I)c(-c3ccccc3)nc21
InChIInChI=1S/C27H16Cl2F3IN2O2/c1-2-37-26(36)35-19-13-15(27(30,31)32)11-12-16(19)21-20(17-9-6-10-18(28)22(17)29)23(33)24(34-25(21)35)14-7-4-3-5-8-14/h3-13H,2H2,1H3
InChIKeyMCXSLSPWRPXLNY-UHFFFAOYSA-N
MW655.24 g/mol
LogP9.46
Rot. Bonds3

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

ethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate (PubChem CID 135060438) has the molecular formula C27H16Cl2F3IN2O2 and a molecular weight of 655.24 g/mol. Its IUPAC name is ethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
PubChem CID135060438
Molecular FormulaC27H16Cl2F3IN2O2
Molecular Weight655.24 g/mol
Exact Mass653.96
IUPAC Nameethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
SMILESCCOC(=O)n1c2cc(C(F)(F)F)ccc2c2c(-c3cccc(Cl)c3Cl)c(I)c(-c3ccccc3)nc21
InChIInChI=1S/C27H16Cl2F3IN2O2/c1-2-37-26(36)35-19-13-15(27(30,31)32)11-12-16(19)21-20(17-9-6-10-18(28)22(17)29)23(33)24(34-25(21)35)14-7-4-3-5-8-14/h3-13H,2H2,1H3
InChIKeyMCXSLSPWRPXLNY-UHFFFAOYSA-N
XLogP9.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.24
LogP ≤ 59.46
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-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate?
The IUPAC name of ethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate (CID 135060438) is ethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate.
What is the SMILES notation for ethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate?
The canonical SMILES for ethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate is CCOC(=O)n1c2cc(C(F)(F)F)ccc2c2c(-c3cccc(Cl)c3Cl)c(I)c(-c3ccccc3)nc21.
What is the InChIKey of ethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate?
The InChIKey is MCXSLSPWRPXLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Cl2F3IN2O2/c1-2-37-26(36)35-19-13-15(27(30,31)32)11-12-16(19)21-20(17-9-6-10-18(28)22(17)29)23(33)24(34-25(21)35)14-7-4-3-5-8-14/h3-13H,2H2,1H3.
What are the key properties of ethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate?
ethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate has a molecular weight of 655.24 g/mol, XLogP of 9.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate is sourced from PubChem (CID 135060438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).