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

C16H15IN2O2 — CID 54406749

IUPACethyl 4-ethyl-6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3ccc(I)cc3c2c1CC
InChIInChI=1S/C16H15IN2O2/c1-3-10-14-11-7-9(17)5-6-12(11)19-13(14)8-18-15(10)16(20)21-4-2/h5-8,19H,3-4H2,1-2H3
InChIKeyVRFWBNHPZGXDBY-UHFFFAOYSA-N
MW394.21 g/mol
LogP4.06
Rot. Bonds3

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

ethyl 4-ethyl-6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 54406749) has the molecular formula C16H15IN2O2 and a molecular weight of 394.21 g/mol. Its IUPAC name is ethyl 4-ethyl-6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID54406749
Molecular FormulaC16H15IN2O2
Molecular Weight394.21 g/mol
Exact Mass394.02
IUPAC Nameethyl 4-ethyl-6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3ccc(I)cc3c2c1CC
InChIInChI=1S/C16H15IN2O2/c1-3-10-14-11-7-9(17)5-6-12(11)19-13(14)8-18-15(10)16(20)21-4-2/h5-8,19H,3-4H2,1-2H3
InChIKeyVRFWBNHPZGXDBY-UHFFFAOYSA-N
XLogP4.06
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 54.06
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 4-ethyl-6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate (CID 54406749) is ethyl 4-ethyl-6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1ncc2[nH]c3ccc(I)cc3c2c1CC.
What is the InChIKey of ethyl 4-ethyl-6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is VRFWBNHPZGXDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O2/c1-3-10-14-11-7-9(17)5-6-12(11)19-13(14)8-18-15(10)16(20)21-4-2/h5-8,19H,3-4H2,1-2H3.
What are the key properties of ethyl 4-ethyl-6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 4-ethyl-6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 394.21 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 54406749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).