[5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate

C20H15ClN2O5 — CID 67871766

IUPAC[5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate
SMILESCOCc1c(OC(=O)O)ncc2[nH]c3cccc(Oc4ccc(Cl)cc4)c3c12
InChIInChI=1S/C20H15ClN2O5/c1-26-10-13-17-15(9-22-19(13)28-20(24)25)23-14-3-2-4-16(18(14)17)27-12-7-5-11(21)6-8-12/h2-9,23H,10H2,1H3,(H,24,25)
InChIKeyAGIZODKUYHZEJA-UHFFFAOYSA-N
MW398.80 g/mol
LogP5.36
Rot. Bonds5

About [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate

[5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate (PubChem CID 67871766) has the molecular formula C20H15ClN2O5 and a molecular weight of 398.80 g/mol. Its IUPAC name is [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate
PubChem CID67871766
Molecular FormulaC20H15ClN2O5
Molecular Weight398.80 g/mol
Exact Mass398.07
IUPAC Name[5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate
SMILESCOCc1c(OC(=O)O)ncc2[nH]c3cccc(Oc4ccc(Cl)cc4)c3c12
InChIInChI=1S/C20H15ClN2O5/c1-26-10-13-17-15(9-22-19(13)28-20(24)25)23-14-3-2-4-16(18(14)17)27-12-7-5-11(21)6-8-12/h2-9,23H,10H2,1H3,(H,24,25)
InChIKeyAGIZODKUYHZEJA-UHFFFAOYSA-N
XLogP5.36
TPSA93.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.80
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate?
The IUPAC name of [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate (CID 67871766) is [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate.
What is the SMILES notation for [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate?
The canonical SMILES for [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate is COCc1c(OC(=O)O)ncc2[nH]c3cccc(Oc4ccc(Cl)cc4)c3c12.
What is the InChIKey of [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate?
The InChIKey is AGIZODKUYHZEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O5/c1-26-10-13-17-15(9-22-19(13)28-20(24)25)23-14-3-2-4-16(18(14)17)27-12-7-5-11(21)6-8-12/h2-9,23H,10H2,1H3,(H,24,25).
What are the key properties of [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate?
[5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate has a molecular weight of 398.80 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate is sourced from PubChem (CID 67871766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).