ethyl 3-oxo-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate

C16H14N2O3 — CID 122187654

IUPACethyl 3-oxo-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate
SMILESCCOC(=O)CC(=O)c1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C16H14N2O3/c1-2-21-14(20)9-13(19)16-15-11(7-8-17-16)10-5-3-4-6-12(10)18-15/h3-8,18H,2,9H2,1H3
InChIKeyATIYFCJHZMVBHR-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.85
Rot. Bonds4

About ethyl 3-oxo-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate

ethyl 3-oxo-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate (PubChem CID 122187654) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 3-oxo-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate
PubChem CID122187654
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Nameethyl 3-oxo-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate
SMILESCCOC(=O)CC(=O)c1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C16H14N2O3/c1-2-21-14(20)9-13(19)16-15-11(7-8-17-16)10-5-3-4-6-12(10)18-15/h3-8,18H,2,9H2,1H3
InChIKeyATIYFCJHZMVBHR-UHFFFAOYSA-N
XLogP2.85
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate?
The IUPAC name of ethyl 3-oxo-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate (CID 122187654) is ethyl 3-oxo-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate is CCOC(=O)CC(=O)c1nccc2c1[nH]c1ccccc12.
What is the InChIKey of ethyl 3-oxo-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate?
The InChIKey is ATIYFCJHZMVBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-2-21-14(20)9-13(19)16-15-11(7-8-17-16)10-5-3-4-6-12(10)18-15/h3-8,18H,2,9H2,1H3.
What are the key properties of ethyl 3-oxo-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate?
ethyl 3-oxo-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate has a molecular weight of 282.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate is sourced from PubChem (CID 122187654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).