ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate

C17H16N2O3 — CID 90148338

IUPACethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc2c3ccccc3n(C)c2cn1
InChIInChI=1S/C17H16N2O3/c1-3-22-17(21)9-16(20)13-8-12-11-6-4-5-7-14(11)19(2)15(12)10-18-13/h4-8,10H,3,9H2,1-2H3
InChIKeyWFJXJANTKZPLKL-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.86
Rot. Bonds4

About ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate

ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate (PubChem CID 90148338) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate
PubChem CID90148338
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Nameethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc2c3ccccc3n(C)c2cn1
InChIInChI=1S/C17H16N2O3/c1-3-22-17(21)9-16(20)13-8-12-11-6-4-5-7-14(11)19(2)15(12)10-18-13/h4-8,10H,3,9H2,1-2H3
InChIKeyWFJXJANTKZPLKL-UHFFFAOYSA-N
XLogP2.86
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

butyl 5-methylpyrido[4,3-b]indole-3-carboxylate
CID 102310229
ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate
CID 53404617
ethyl 9-(4-fluorophenyl)pyrido[3,4-b]indole-3-carboxylate;hydrobromide
CID 46907522
ethyl 9-(pyridin-2-ylmethyl)pyrido[3,4-b]indole-3-carboxylate
CID 122187131
ethyl 1-methoxy-9-methylpyrido[3,4-b]indole-3-carboxylate
CID 13147294
ethyl 3,3-bis(1-methylindol-3-yl)propanoate
CID 11566677
ethyl 5-methylpyrazino[2,3-b]indole-3-carboxylate
CID 177421986
ethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 122187130
ethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate
CID 43841999
3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9-methylpyrido[3,4-b]indole
CID 134402088
ethyl 3-oxo-3-quinolin-3-ylpropanoate
CID 22925293
ethyl 6-methylfuro[3,2-c]carbazole-2-carboxylate
CID 10661385

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate (CID 90148338) is ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cc2c3ccccc3n(C)c2cn1.
What is the InChIKey of ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate?
The InChIKey is WFJXJANTKZPLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-3-22-17(21)9-16(20)13-8-12-11-6-4-5-7-14(11)19(2)15(12)10-18-13/h4-8,10H,3,9H2,1-2H3.
What are the key properties of ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate?
ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate has a molecular weight of 296.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate is sourced from PubChem (CID 90148338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).