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

C23H21N3O7 — CID 67870868

IUPACethyl [4-(methoxymethyl)-6-(2-methyl-4-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate
SMILESCCOC(=O)Oc1ncc2[nH]c3ccc(Oc4ccc([N+](=O)[O-])cc4C)cc3c2c1COC
InChIInChI=1S/C23H21N3O7/c1-4-31-23(27)33-22-17(12-30-3)21-16-10-15(6-7-18(16)25-19(21)11-24-22)32-20-8-5-14(26(28)29)9-13(20)2/h5-11,25H,4,12H2,1-3H3
InChIKeyXNBCCGKVIPOWOF-UHFFFAOYSA-N
MW451.44 g/mol
LogP5.41
Rot. Bonds7

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

ethyl [4-(methoxymethyl)-6-(2-methyl-4-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate (PubChem CID 67870868) has the molecular formula C23H21N3O7 and a molecular weight of 451.44 g/mol. Its IUPAC name is ethyl [4-(methoxymethyl)-6-(2-methyl-4-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate.

Molecular Properties

Compound Nameethyl [4-(methoxymethyl)-6-(2-methyl-4-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate
PubChem CID67870868
Molecular FormulaC23H21N3O7
Molecular Weight451.44 g/mol
Exact Mass451.14
IUPAC Nameethyl [4-(methoxymethyl)-6-(2-methyl-4-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate
SMILESCCOC(=O)Oc1ncc2[nH]c3ccc(Oc4ccc([N+](=O)[O-])cc4C)cc3c2c1COC
InChIInChI=1S/C23H21N3O7/c1-4-31-23(27)33-22-17(12-30-3)21-16-10-15(6-7-18(16)25-19(21)11-24-22)32-20-8-5-14(26(28)29)9-13(20)2/h5-11,25H,4,12H2,1-3H3
InChIKeyXNBCCGKVIPOWOF-UHFFFAOYSA-N
XLogP5.41
TPSA125.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 55.41
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-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate
CID 67871137
ethyl [4-(methoxymethyl)-6-[2-nitro-4-(trifluoromethyl)phenoxy]-9H-pyrido[3,4-b]indol-3-yl] carbonate
CID 67871027
ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392802
[6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
CID 67871441
ethyl 4-(methoxymethyl)-6-[4-(morpholin-4-ylsulfamoyl)phenoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-(2-methoxy-4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 159055959
ethyl 4-(methoxymethyl)-6-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138870
4-(methoxymethyl)-6-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23039420
6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole
CID 56609104
ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138867
[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
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-methyl-4-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate?
The IUPAC name of ethyl [4-(methoxymethyl)-6-(2-methyl-4-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate (CID 67870868) is ethyl [4-(methoxymethyl)-6-(2-methyl-4-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate.
What is the SMILES notation for ethyl [4-(methoxymethyl)-6-(2-methyl-4-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate?
The canonical SMILES for ethyl [4-(methoxymethyl)-6-(2-methyl-4-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate is CCOC(=O)Oc1ncc2[nH]c3ccc(Oc4ccc([N+](=O)[O-])cc4C)cc3c2c1COC.
What is the InChIKey of ethyl [4-(methoxymethyl)-6-(2-methyl-4-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate?
The InChIKey is XNBCCGKVIPOWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O7/c1-4-31-23(27)33-22-17(12-30-3)21-16-10-15(6-7-18(16)25-19(21)11-24-22)32-20-8-5-14(26(28)29)9-13(20)2/h5-11,25H,4,12H2,1-3H3.
What are the key properties of ethyl [4-(methoxymethyl)-6-(2-methyl-4-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate?
ethyl [4-(methoxymethyl)-6-(2-methyl-4-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate has a molecular weight of 451.44 g/mol, XLogP of 5.41, 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-methyl-4-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate is sourced from PubChem (CID 67870868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).