[5-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate

C22H20ClN3O5 — CID 67871545

IUPAC[5-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate
SMILESCCOC(=O)Oc1ncc2[nH]c3cccc(Oc4ccc(N)cc4Cl)c3c2c1COC
InChIInChI=1S/C22H20ClN3O5/c1-3-29-22(27)31-21-13(11-28-2)19-16(10-25-21)26-15-5-4-6-18(20(15)19)30-17-8-7-12(24)9-14(17)23/h4-10,26H,3,11,24H2,1-2H3
InChIKeyUXHWZLUVBWBROU-UHFFFAOYSA-N
MW441.87 g/mol
LogP5.43
Rot. Bonds6

About [5-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate

[5-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate (PubChem CID 67871545) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is [5-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[5-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate
PubChem CID67871545
Molecular FormulaC22H20ClN3O5
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC Name[5-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate
SMILESCCOC(=O)Oc1ncc2[nH]c3cccc(Oc4ccc(N)cc4Cl)c3c2c1COC
InChIInChI=1S/C22H20ClN3O5/c1-3-29-22(27)31-21-13(11-28-2)19-16(10-25-21)26-15-5-4-6-18(20(15)19)30-17-8-7-12(24)9-14(17)23/h4-10,26H,3,11,24H2,1-2H3
InChIKeyUXHWZLUVBWBROU-UHFFFAOYSA-N
XLogP5.43
TPSA108.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.87
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate?
The IUPAC name of [5-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate (CID 67871545) is [5-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate.
What is the SMILES notation for [5-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate?
The canonical SMILES for [5-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate is CCOC(=O)Oc1ncc2[nH]c3cccc(Oc4ccc(N)cc4Cl)c3c2c1COC.
What is the InChIKey of [5-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate?
The InChIKey is UXHWZLUVBWBROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c1-3-29-22(27)31-21-13(11-28-2)19-16(10-25-21)26-15-5-4-6-18(20(15)19)30-17-8-7-12(24)9-14(17)23/h4-10,26H,3,11,24H2,1-2H3.
What are the key properties of [5-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate?
[5-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate has a molecular weight of 441.87 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate is sourced from PubChem (CID 67871545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).