ethyl 6-chloro-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C16H15ClN2O3 — CID 13041790

IUPACethyl 6-chloro-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3ccc(Cl)cc3c2c1COC
InChIInChI=1S/C16H15ClN2O3/c1-3-22-16(20)15-11(8-21-2)14-10-6-9(17)4-5-12(10)19-13(14)7-18-15/h4-7,19H,3,8H2,1-2H3
InChIKeyGHUREMNXRLUZEU-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.69
Rot. Bonds4

About ethyl 6-chloro-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 6-chloro-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 13041790) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is ethyl 6-chloro-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID13041790
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Nameethyl 6-chloro-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3ccc(Cl)cc3c2c1COC
InChIInChI=1S/C16H15ClN2O3/c1-3-22-16(20)15-11(8-21-2)14-10-6-9(17)4-5-12(10)19-13(14)7-18-15/h4-7,19H,3,8H2,1-2H3
InChIKeyGHUREMNXRLUZEU-UHFFFAOYSA-N
XLogP3.69
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 13041790) is ethyl 6-chloro-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1ncc2[nH]c3ccc(Cl)cc3c2c1COC.
What is the InChIKey of ethyl 6-chloro-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is GHUREMNXRLUZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-3-22-16(20)15-11(8-21-2)14-10-6-9(17)4-5-12(10)19-13(14)7-18-15/h4-7,19H,3,8H2,1-2H3.
What are the key properties of ethyl 6-chloro-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 6-chloro-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 318.76 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 13041790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).