ethyl 4-(iodomethyl)-1H-indole-5-carboxylate

C12H12INO2 — CID 89343822

IUPACethyl 4-(iodomethyl)-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]ccc2c1CI
InChIInChI=1S/C12H12INO2/c1-2-16-12(15)9-3-4-11-8(5-6-14-11)10(9)7-13/h3-6,14H,2,7H2,1H3
InChIKeyMUJFVHSODMSMJV-UHFFFAOYSA-N
MW329.14 g/mol
LogP3.28
Rot. Bonds3

About ethyl 4-(iodomethyl)-1H-indole-5-carboxylate

ethyl 4-(iodomethyl)-1H-indole-5-carboxylate (PubChem CID 89343822) has the molecular formula C12H12INO2 and a molecular weight of 329.14 g/mol. Its IUPAC name is ethyl 4-(iodomethyl)-1H-indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(iodomethyl)-1H-indole-5-carboxylate
PubChem CID89343822
Molecular FormulaC12H12INO2
Molecular Weight329.14 g/mol
Exact Mass328.99
IUPAC Nameethyl 4-(iodomethyl)-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]ccc2c1CI
InChIInChI=1S/C12H12INO2/c1-2-16-12(15)9-3-4-11-8(5-6-14-11)10(9)7-13/h3-6,14H,2,7H2,1H3
InChIKeyMUJFVHSODMSMJV-UHFFFAOYSA-N
XLogP3.28
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(iodomethyl)-1H-indole-5-carboxylate?
The IUPAC name of ethyl 4-(iodomethyl)-1H-indole-5-carboxylate (CID 89343822) is ethyl 4-(iodomethyl)-1H-indole-5-carboxylate.
What is the SMILES notation for ethyl 4-(iodomethyl)-1H-indole-5-carboxylate?
The canonical SMILES for ethyl 4-(iodomethyl)-1H-indole-5-carboxylate is CCOC(=O)c1ccc2[nH]ccc2c1CI.
What is the InChIKey of ethyl 4-(iodomethyl)-1H-indole-5-carboxylate?
The InChIKey is MUJFVHSODMSMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO2/c1-2-16-12(15)9-3-4-11-8(5-6-14-11)10(9)7-13/h3-6,14H,2,7H2,1H3.
What are the key properties of ethyl 4-(iodomethyl)-1H-indole-5-carboxylate?
ethyl 4-(iodomethyl)-1H-indole-5-carboxylate has a molecular weight of 329.14 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(iodomethyl)-1H-indole-5-carboxylate is sourced from PubChem (CID 89343822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).