ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate

C14H11IN2O2 — CID 13037317

IUPACethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIInChI=1S/C14H11IN2O2/c1-2-19-14(18)12-6-10-9-5-8(15)3-4-11(9)17-13(10)7-16-12/h3-7,17H,2H2,1H3
InChIKeyLTYUPBZLKIUGQX-UHFFFAOYSA-N
MW366.16 g/mol
LogP3.50
Rot. Bonds2

About ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 13037317) has the molecular formula C14H11IN2O2 and a molecular weight of 366.16 g/mol. Its IUPAC name is ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID13037317
Molecular FormulaC14H11IN2O2
Molecular Weight366.16 g/mol
Exact Mass365.99
IUPAC Nameethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIInChI=1S/C14H11IN2O2/c1-2-19-14(18)12-6-10-9-5-8(15)3-4-11(9)17-13(10)7-16-12/h3-7,17H,2H2,1H3
InChIKeyLTYUPBZLKIUGQX-UHFFFAOYSA-N
XLogP3.50
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.16
LogP ≤ 53.50
H-Bond Donors ≤ 51
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 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate (CID 13037317) is ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc12.
What is the InChIKey of ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is LTYUPBZLKIUGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2O2/c1-2-19-14(18)12-6-10-9-5-8(15)3-4-11(9)17-13(10)7-16-12/h3-7,17H,2H2,1H3.
What are the key properties of ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 366.16 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 13037317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).