ethyl 2-(2-chlorophenyl)-5-iodoindole-1-carboxylate

C17H13ClINO2 — CID 58200567

IUPACethyl 2-(2-chlorophenyl)-5-iodoindole-1-carboxylate
SMILESCCOC(=O)n1c(-c2ccccc2Cl)cc2cc(I)ccc21
InChIInChI=1S/C17H13ClINO2/c1-2-22-17(21)20-15-8-7-12(19)9-11(15)10-16(20)13-5-3-4-6-14(13)18/h3-10H,2H2,1H3
InChIKeyJNTSXSFNWMHCTN-UHFFFAOYSA-N
MW425.65 g/mol
LogP5.57
Rot. Bonds2

About ethyl 2-(2-chlorophenyl)-5-iodoindole-1-carboxylate

ethyl 2-(2-chlorophenyl)-5-iodoindole-1-carboxylate (PubChem CID 58200567) has the molecular formula C17H13ClINO2 and a molecular weight of 425.65 g/mol. Its IUPAC name is ethyl 2-(2-chlorophenyl)-5-iodoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chlorophenyl)-5-iodoindole-1-carboxylate
PubChem CID58200567
Molecular FormulaC17H13ClINO2
Molecular Weight425.65 g/mol
Exact Mass424.97
IUPAC Nameethyl 2-(2-chlorophenyl)-5-iodoindole-1-carboxylate
SMILESCCOC(=O)n1c(-c2ccccc2Cl)cc2cc(I)ccc21
InChIInChI=1S/C17H13ClINO2/c1-2-22-17(21)20-15-8-7-12(19)9-11(15)10-16(20)13-5-3-4-6-14(13)18/h3-10H,2H2,1H3
InChIKeyJNTSXSFNWMHCTN-UHFFFAOYSA-N
XLogP5.57
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(2-chlorophenyl)-5-iodoindole-1-carboxylate?
The IUPAC name of ethyl 2-(2-chlorophenyl)-5-iodoindole-1-carboxylate (CID 58200567) is ethyl 2-(2-chlorophenyl)-5-iodoindole-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-chlorophenyl)-5-iodoindole-1-carboxylate?
The canonical SMILES for ethyl 2-(2-chlorophenyl)-5-iodoindole-1-carboxylate is CCOC(=O)n1c(-c2ccccc2Cl)cc2cc(I)ccc21.
What is the InChIKey of ethyl 2-(2-chlorophenyl)-5-iodoindole-1-carboxylate?
The InChIKey is JNTSXSFNWMHCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClINO2/c1-2-22-17(21)20-15-8-7-12(19)9-11(15)10-16(20)13-5-3-4-6-14(13)18/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-(2-chlorophenyl)-5-iodoindole-1-carboxylate?
ethyl 2-(2-chlorophenyl)-5-iodoindole-1-carboxylate has a molecular weight of 425.65 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chlorophenyl)-5-iodoindole-1-carboxylate is sourced from PubChem (CID 58200567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).