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

C23H18F3N3O7 — CID 67871027

IUPACethyl [4-(methoxymethyl)-6-[2-nitro-4-(trifluoromethyl)phenoxy]-9H-pyrido[3,4-b]indol-3-yl] carbonate
SMILESCCOC(=O)Oc1ncc2[nH]c3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])cc3c2c1COC
InChIInChI=1S/C23H18F3N3O7/c1-3-34-22(30)36-21-15(11-33-2)20-14-9-13(5-6-16(14)28-17(20)10-27-21)35-19-7-4-12(23(24,25)26)8-18(19)29(31)32/h4-10,28H,3,11H2,1-2H3
InChIKeyUXWMEORIKDTAEN-UHFFFAOYSA-N
MW505.41 g/mol
LogP6.12
Rot. Bonds7

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

ethyl [4-(methoxymethyl)-6-[2-nitro-4-(trifluoromethyl)phenoxy]-9H-pyrido[3,4-b]indol-3-yl] carbonate (PubChem CID 67871027) has the molecular formula C23H18F3N3O7 and a molecular weight of 505.41 g/mol. Its IUPAC name is ethyl [4-(methoxymethyl)-6-[2-nitro-4-(trifluoromethyl)phenoxy]-9H-pyrido[3,4-b]indol-3-yl] carbonate.

Molecular Properties

Compound Nameethyl [4-(methoxymethyl)-6-[2-nitro-4-(trifluoromethyl)phenoxy]-9H-pyrido[3,4-b]indol-3-yl] carbonate
PubChem CID67871027
Molecular FormulaC23H18F3N3O7
Molecular Weight505.41 g/mol
Exact Mass505.11
IUPAC Nameethyl [4-(methoxymethyl)-6-[2-nitro-4-(trifluoromethyl)phenoxy]-9H-pyrido[3,4-b]indol-3-yl] carbonate
SMILESCCOC(=O)Oc1ncc2[nH]c3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])cc3c2c1COC
InChIInChI=1S/C23H18F3N3O7/c1-3-34-22(30)36-21-15(11-33-2)20-14-9-13(5-6-16(14)28-17(20)10-27-21)35-19-7-4-12(23(24,25)26)8-18(19)29(31)32/h4-10,28H,3,11H2,1-2H3
InChIKeyUXWMEORIKDTAEN-UHFFFAOYSA-N
XLogP6.12
TPSA125.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 56.12
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'}

Analyze ethyl [4-(methoxymethyl)-6-[2-nitro-4-(trifluoromethyl)phenoxy]-9H-pyrido[3,4-b]indol-3-yl] carbonate with MolForge

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Related Compounds

ethyl [4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate
CID 67871137
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
[6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
CID 67871441
[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 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole
CID 56609104
[6-[(3-chlorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
CID 67938701
ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138867
4-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide
CID 91586699
3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 8707348
propan-2-yl 6-(3-chloroquinoxalin-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54112541

Frequently Asked Questions

What is the IUPAC name of ethyl [4-(methoxymethyl)-6-[2-nitro-4-(trifluoromethyl)phenoxy]-9H-pyrido[3,4-b]indol-3-yl] carbonate?
The IUPAC name of ethyl [4-(methoxymethyl)-6-[2-nitro-4-(trifluoromethyl)phenoxy]-9H-pyrido[3,4-b]indol-3-yl] carbonate (CID 67871027) is ethyl [4-(methoxymethyl)-6-[2-nitro-4-(trifluoromethyl)phenoxy]-9H-pyrido[3,4-b]indol-3-yl] carbonate.
What is the SMILES notation for ethyl [4-(methoxymethyl)-6-[2-nitro-4-(trifluoromethyl)phenoxy]-9H-pyrido[3,4-b]indol-3-yl] carbonate?
The canonical SMILES for ethyl [4-(methoxymethyl)-6-[2-nitro-4-(trifluoromethyl)phenoxy]-9H-pyrido[3,4-b]indol-3-yl] carbonate is CCOC(=O)Oc1ncc2[nH]c3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])cc3c2c1COC.
What is the InChIKey of ethyl [4-(methoxymethyl)-6-[2-nitro-4-(trifluoromethyl)phenoxy]-9H-pyrido[3,4-b]indol-3-yl] carbonate?
The InChIKey is UXWMEORIKDTAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O7/c1-3-34-22(30)36-21-15(11-33-2)20-14-9-13(5-6-16(14)28-17(20)10-27-21)35-19-7-4-12(23(24,25)26)8-18(19)29(31)32/h4-10,28H,3,11H2,1-2H3.
What are the key properties of ethyl [4-(methoxymethyl)-6-[2-nitro-4-(trifluoromethyl)phenoxy]-9H-pyrido[3,4-b]indol-3-yl] carbonate?
ethyl [4-(methoxymethyl)-6-[2-nitro-4-(trifluoromethyl)phenoxy]-9H-pyrido[3,4-b]indol-3-yl] carbonate has a molecular weight of 505.41 g/mol, XLogP of 6.12, 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-nitro-4-(trifluoromethyl)phenoxy]-9H-pyrido[3,4-b]indol-3-yl] carbonate is sourced from PubChem (CID 67871027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).