ethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate

C12H12INO3 — CID 118029444

IUPACethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(I)c(OC)cc2[nH]1
InChIInChI=1S/C12H12INO3/c1-3-17-12(15)10-5-7-4-8(13)11(16-2)6-9(7)14-10/h4-6,14H,3H2,1-2H3
InChIKeyQQSIJBMHHQKBEL-UHFFFAOYSA-N
MW345.14 g/mol
LogP2.96
Rot. Bonds3

About ethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate

ethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate (PubChem CID 118029444) has the molecular formula C12H12INO3 and a molecular weight of 345.14 g/mol. Its IUPAC name is ethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate
PubChem CID118029444
Molecular FormulaC12H12INO3
Molecular Weight345.14 g/mol
Exact Mass344.99
IUPAC Nameethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(I)c(OC)cc2[nH]1
InChIInChI=1S/C12H12INO3/c1-3-17-12(15)10-5-7-4-8(13)11(16-2)6-9(7)14-10/h4-6,14H,3H2,1-2H3
InChIKeyQQSIJBMHHQKBEL-UHFFFAOYSA-N
XLogP2.96
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-bromo-5-iodo-1H-indole-2-carboxylate
CID 135394278
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethyl 5-amino-7-methoxy-1H-indole-2-carboxylate
CID 15231750
ethyl 5-[(4-cyanophenyl)methoxy]-6-methoxy-1H-indole-2-carboxylate
CID 18185208
ethyl 2,4-diiodo-5-methoxybenzoate
CID 134645167
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl 5-bromo-6-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate
CID 89423079
ethyl 5-cyano-7-methoxy-1H-indole-2-carboxylate
CID 165348341
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate
CID 16726758
methyl 5,6-dimethyl-1H-indole-2-carboxylate
CID 10867407

Frequently Asked Questions

What is the IUPAC name of ethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate (CID 118029444) is ethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(I)c(OC)cc2[nH]1.
What is the InChIKey of ethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate?
The InChIKey is QQSIJBMHHQKBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO3/c1-3-17-12(15)10-5-7-4-8(13)11(16-2)6-9(7)14-10/h4-6,14H,3H2,1-2H3.
What are the key properties of ethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate?
ethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate has a molecular weight of 345.14 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 118029444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).