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

C23H24N4O5 — CID 74333898

IUPACethyl 2-diazo-3-[2-(2-ethylpent-4-enoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]-3-oxopropanoate
SMILESC=CCC(CC)C(=O)N1CCc2c(n(C(=O)C(=[N+]=[N-])C(=O)OCC)c3ccccc23)C1=O
InChIInChI=1S/C23H24N4O5/c1-4-9-14(5-2)20(28)26-13-12-16-15-10-7-8-11-17(15)27(19(16)22(26)30)21(29)18(25-24)23(31)32-6-3/h4,7-8,10-11,14H,1,5-6,9,12-13H2,2-3H3
InChIKeyFUWAJWJWPOHZON-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.64
Rot. Bonds7

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

ethyl 2-diazo-3-[2-(2-ethylpent-4-enoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]-3-oxopropanoate (PubChem CID 74333898) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is ethyl 2-diazo-3-[2-(2-ethylpent-4-enoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-[2-(2-ethylpent-4-enoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]-3-oxopropanoate
PubChem CID74333898
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Nameethyl 2-diazo-3-[2-(2-ethylpent-4-enoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]-3-oxopropanoate
SMILESC=CCC(CC)C(=O)N1CCc2c(n(C(=O)C(=[N+]=[N-])C(=O)OCC)c3ccccc23)C1=O
InChIInChI=1S/C23H24N4O5/c1-4-9-14(5-2)20(28)26-13-12-16-15-10-7-8-11-17(15)27(19(16)22(26)30)21(29)18(25-24)23(31)32-6-3/h4,7-8,10-11,14H,1,5-6,9,12-13H2,2-3H3
InChIKeyFUWAJWJWPOHZON-UHFFFAOYSA-N
XLogP2.64
TPSA122.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.64
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-[2-(2-ethylpent-4-enoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]-3-oxopropanoate?
The IUPAC name of ethyl 2-diazo-3-[2-(2-ethylpent-4-enoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]-3-oxopropanoate (CID 74333898) is ethyl 2-diazo-3-[2-(2-ethylpent-4-enoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-diazo-3-[2-(2-ethylpent-4-enoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 2-diazo-3-[2-(2-ethylpent-4-enoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]-3-oxopropanoate is C=CCC(CC)C(=O)N1CCc2c(n(C(=O)C(=[N+]=[N-])C(=O)OCC)c3ccccc23)C1=O.
What is the InChIKey of ethyl 2-diazo-3-[2-(2-ethylpent-4-enoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]-3-oxopropanoate?
The InChIKey is FUWAJWJWPOHZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-4-9-14(5-2)20(28)26-13-12-16-15-10-7-8-11-17(15)27(19(16)22(26)30)21(29)18(25-24)23(31)32-6-3/h4,7-8,10-11,14H,1,5-6,9,12-13H2,2-3H3.
What are the key properties of ethyl 2-diazo-3-[2-(2-ethylpent-4-enoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]-3-oxopropanoate?
ethyl 2-diazo-3-[2-(2-ethylpent-4-enoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]-3-oxopropanoate has a molecular weight of 436.47 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-[2-(2-ethylpent-4-enoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]-3-oxopropanoate is sourced from PubChem (CID 74333898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).