ethyl 3-(2-acetyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)-2-diazo-3-oxopropanoate

C18H16N4O5 — CID 102471751

IUPACethyl 3-(2-acetyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)-2-diazo-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)n1c2c(c3ccccc31)CCN(C(C)=O)C2=O
InChIInChI=1S/C18H16N4O5/c1-3-27-18(26)14(20-19)16(24)22-13-7-5-4-6-11(13)12-8-9-21(10(2)23)17(25)15(12)22/h4-7H,3,8-9H2,1-2H3
InChIKeyMJAVBZPDWYXCHE-UHFFFAOYSA-N
MW368.35 g/mol
LogP1.06
Rot. Bonds3

About ethyl 3-(2-acetyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)-2-diazo-3-oxopropanoate

ethyl 3-(2-acetyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)-2-diazo-3-oxopropanoate (PubChem CID 102471751) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is ethyl 3-(2-acetyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)-2-diazo-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-acetyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)-2-diazo-3-oxopropanoate
PubChem CID102471751
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Nameethyl 3-(2-acetyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)-2-diazo-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)n1c2c(c3ccccc31)CCN(C(C)=O)C2=O
InChIInChI=1S/C18H16N4O5/c1-3-27-18(26)14(20-19)16(24)22-13-7-5-4-6-11(13)12-8-9-21(10(2)23)17(25)15(12)22/h4-7H,3,8-9H2,1-2H3
InChIKeyMJAVBZPDWYXCHE-UHFFFAOYSA-N
XLogP1.06
TPSA122.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-acetyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)-2-diazo-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-acetyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)-2-diazo-3-oxopropanoate (CID 102471751) is ethyl 3-(2-acetyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)-2-diazo-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-acetyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)-2-diazo-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-acetyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)-2-diazo-3-oxopropanoate is CCOC(=O)C(=[N+]=[N-])C(=O)n1c2c(c3ccccc31)CCN(C(C)=O)C2=O.
What is the InChIKey of ethyl 3-(2-acetyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)-2-diazo-3-oxopropanoate?
The InChIKey is MJAVBZPDWYXCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-3-27-18(26)14(20-19)16(24)22-13-7-5-4-6-11(13)12-8-9-21(10(2)23)17(25)15(12)22/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-(2-acetyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)-2-diazo-3-oxopropanoate?
ethyl 3-(2-acetyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)-2-diazo-3-oxopropanoate has a molecular weight of 368.35 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-acetyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)-2-diazo-3-oxopropanoate is sourced from PubChem (CID 102471751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).