methyl 9-[(E)-3-(4-fluorophenyl)-2-methoxycarbonylprop-2-enyl]-1-[(E)-hydroxyiminomethyl]pyrido[3,4-b]indole-3-carboxylate

C25H20FN3O5 — CID 135863000

IUPACmethyl 9-[(E)-3-(4-fluorophenyl)-2-methoxycarbonylprop-2-enyl]-1-[(E)-hydroxyiminomethyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)/C(=C/c1ccc(F)cc1)Cn1c2ccccc2c2cc(C(=O)OC)nc(/C=N/O)c21
InChIInChI=1S/C25H20FN3O5/c1-33-24(30)16(11-15-7-9-17(26)10-8-15)14-29-22-6-4-3-5-18(22)19-12-20(25(31)34-2)28-21(13-27-32)23(19)29/h3-13,32H,14H2,1-2H3/b16-11+,27-13+
InChIKeyOUDFHZOOEHAETK-DWDXQHJYSA-N
MW461.45 g/mol
LogP4.18
Rot. Bonds6

About methyl 9-[(E)-3-(4-fluorophenyl)-2-methoxycarbonylprop-2-enyl]-1-[(E)-hydroxyiminomethyl]pyrido[3,4-b]indole-3-carboxylate

methyl 9-[(E)-3-(4-fluorophenyl)-2-methoxycarbonylprop-2-enyl]-1-[(E)-hydroxyiminomethyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 135863000) has the molecular formula C25H20FN3O5 and a molecular weight of 461.45 g/mol. Its IUPAC name is methyl 9-[(E)-3-(4-fluorophenyl)-2-methoxycarbonylprop-2-enyl]-1-[(E)-hydroxyiminomethyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(E)-3-(4-fluorophenyl)-2-methoxycarbonylprop-2-enyl]-1-[(E)-hydroxyiminomethyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID135863000
Molecular FormulaC25H20FN3O5
Molecular Weight461.45 g/mol
Exact Mass461.14
IUPAC Namemethyl 9-[(E)-3-(4-fluorophenyl)-2-methoxycarbonylprop-2-enyl]-1-[(E)-hydroxyiminomethyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)/C(=C/c1ccc(F)cc1)Cn1c2ccccc2c2cc(C(=O)OC)nc(/C=N/O)c21
InChIInChI=1S/C25H20FN3O5/c1-33-24(30)16(11-15-7-9-17(26)10-8-15)14-29-22-6-4-3-5-18(22)19-12-20(25(31)34-2)28-21(13-27-32)23(19)29/h3-13,32H,14H2,1-2H3/b16-11+,27-13+
InChIKeyOUDFHZOOEHAETK-DWDXQHJYSA-N
XLogP4.18
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[(E)-3-(4-fluorophenyl)-2-methoxycarbonylprop-2-enyl]-1-[(E)-hydroxyiminomethyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 9-[(E)-3-(4-fluorophenyl)-2-methoxycarbonylprop-2-enyl]-1-[(E)-hydroxyiminomethyl]pyrido[3,4-b]indole-3-carboxylate (CID 135863000) is methyl 9-[(E)-3-(4-fluorophenyl)-2-methoxycarbonylprop-2-enyl]-1-[(E)-hydroxyiminomethyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 9-[(E)-3-(4-fluorophenyl)-2-methoxycarbonylprop-2-enyl]-1-[(E)-hydroxyiminomethyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 9-[(E)-3-(4-fluorophenyl)-2-methoxycarbonylprop-2-enyl]-1-[(E)-hydroxyiminomethyl]pyrido[3,4-b]indole-3-carboxylate is COC(=O)/C(=C/c1ccc(F)cc1)Cn1c2ccccc2c2cc(C(=O)OC)nc(/C=N/O)c21.
What is the InChIKey of methyl 9-[(E)-3-(4-fluorophenyl)-2-methoxycarbonylprop-2-enyl]-1-[(E)-hydroxyiminomethyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is OUDFHZOOEHAETK-DWDXQHJYSA-N. The full InChI is InChI=1S/C25H20FN3O5/c1-33-24(30)16(11-15-7-9-17(26)10-8-15)14-29-22-6-4-3-5-18(22)19-12-20(25(31)34-2)28-21(13-27-32)23(19)29/h3-13,32H,14H2,1-2H3/b16-11+,27-13+.
What are the key properties of methyl 9-[(E)-3-(4-fluorophenyl)-2-methoxycarbonylprop-2-enyl]-1-[(E)-hydroxyiminomethyl]pyrido[3,4-b]indole-3-carboxylate?
methyl 9-[(E)-3-(4-fluorophenyl)-2-methoxycarbonylprop-2-enyl]-1-[(E)-hydroxyiminomethyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 461.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(E)-3-(4-fluorophenyl)-2-methoxycarbonylprop-2-enyl]-1-[(E)-hydroxyiminomethyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 135863000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).