ethyl [4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate

C22H19N3O7 — CID 67871137

IUPACethyl [4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate
SMILESCCOC(=O)Oc1ncc2[nH]c3ccc(Oc4ccccc4[N+](=O)[O-])cc3c2c1COC
InChIInChI=1S/C22H19N3O7/c1-3-30-22(26)32-21-15(12-29-2)20-14-10-13(8-9-16(14)24-17(20)11-23-21)31-19-7-5-4-6-18(19)25(27)28/h4-11,24H,3,12H2,1-2H3
InChIKeyYXRQWBRRZKSMCC-UHFFFAOYSA-N
MW437.41 g/mol
LogP5.10
Rot. Bonds7

About ethyl [4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate

ethyl [4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate (PubChem CID 67871137) has the molecular formula C22H19N3O7 and a molecular weight of 437.41 g/mol. Its IUPAC name is ethyl [4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate.

Molecular Properties

Compound Nameethyl [4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate
PubChem CID67871137
Molecular FormulaC22H19N3O7
Molecular Weight437.41 g/mol
Exact Mass437.12
IUPAC Nameethyl [4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate
SMILESCCOC(=O)Oc1ncc2[nH]c3ccc(Oc4ccccc4[N+](=O)[O-])cc3c2c1COC
InChIInChI=1S/C22H19N3O7/c1-3-30-22(26)32-21-15(12-29-2)20-14-10-13(8-9-16(14)24-17(20)11-23-21)31-19-7-5-4-6-18(19)25(27)28/h4-11,24H,3,12H2,1-2H3
InChIKeyYXRQWBRRZKSMCC-UHFFFAOYSA-N
XLogP5.10
TPSA125.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.41
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl [4-(methoxymethyl)-6-[2-nitro-4-(trifluoromethyl)phenoxy]-9H-pyrido[3,4-b]indol-3-yl] carbonate
CID 67871027
ethyl [4-(methoxymethyl)-6-(2-methyl-4-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate
CID 67870868
[6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
CID 67871441
4-(methoxymethyl)-6-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23039420
ethyl 4-(methoxymethyl)-6-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138870
[5-(diethylaminomethyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate
CID 70439880
(5,8-dimethyl-6-nitro-9H-carbazol-3-yl) ethyl carbonate
CID 14662737
ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138867
[5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate
CID 67871766
6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole
CID 56609104
propan-2-yl 6-(3-chloroquinoxalin-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54112541
propan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54488882

Frequently Asked Questions

What is the IUPAC name of ethyl [4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate?
The IUPAC name of ethyl [4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate (CID 67871137) is ethyl [4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate.
What is the SMILES notation for ethyl [4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate?
The canonical SMILES for ethyl [4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate is CCOC(=O)Oc1ncc2[nH]c3ccc(Oc4ccccc4[N+](=O)[O-])cc3c2c1COC.
What is the InChIKey of ethyl [4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate?
The InChIKey is YXRQWBRRZKSMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O7/c1-3-30-22(26)32-21-15(12-29-2)20-14-10-13(8-9-16(14)24-17(20)11-23-21)31-19-7-5-4-6-18(19)25(27)28/h4-11,24H,3,12H2,1-2H3.
What are the key properties of ethyl [4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate?
ethyl [4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate has a molecular weight of 437.41 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate is sourced from PubChem (CID 67871137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).