ethyl 1-(2-oxopropyl)-1,9-dihydropyrido[3,4-b]indole-2-carboxylate

C17H18N2O3 — CID 101170049

IUPACethyl 1-(2-oxopropyl)-1,9-dihydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1C=Cc2c([nH]c3ccccc23)C1CC(C)=O
InChIInChI=1S/C17H18N2O3/c1-3-22-17(21)19-9-8-13-12-6-4-5-7-14(12)18-16(13)15(19)10-11(2)20/h4-9,15,18H,3,10H2,1-2H3
InChIKeyNUDXNMIZDCOENC-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.63
Rot. Bonds3

About ethyl 1-(2-oxopropyl)-1,9-dihydropyrido[3,4-b]indole-2-carboxylate

ethyl 1-(2-oxopropyl)-1,9-dihydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 101170049) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 1-(2-oxopropyl)-1,9-dihydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-oxopropyl)-1,9-dihydropyrido[3,4-b]indole-2-carboxylate
PubChem CID101170049
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Nameethyl 1-(2-oxopropyl)-1,9-dihydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1C=Cc2c([nH]c3ccccc23)C1CC(C)=O
InChIInChI=1S/C17H18N2O3/c1-3-22-17(21)19-9-8-13-12-6-4-5-7-14(12)18-16(13)15(19)10-11(2)20/h4-9,15,18H,3,10H2,1-2H3
InChIKeyNUDXNMIZDCOENC-UHFFFAOYSA-N
XLogP3.63
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-oxopropyl)-1,9-dihydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of ethyl 1-(2-oxopropyl)-1,9-dihydropyrido[3,4-b]indole-2-carboxylate (CID 101170049) is ethyl 1-(2-oxopropyl)-1,9-dihydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-oxopropyl)-1,9-dihydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for ethyl 1-(2-oxopropyl)-1,9-dihydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1C=Cc2c([nH]c3ccccc23)C1CC(C)=O.
What is the InChIKey of ethyl 1-(2-oxopropyl)-1,9-dihydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is NUDXNMIZDCOENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-3-22-17(21)19-9-8-13-12-6-4-5-7-14(12)18-16(13)15(19)10-11(2)20/h4-9,15,18H,3,10H2,1-2H3.
What are the key properties of ethyl 1-(2-oxopropyl)-1,9-dihydropyrido[3,4-b]indole-2-carboxylate?
ethyl 1-(2-oxopropyl)-1,9-dihydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-oxopropyl)-1,9-dihydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 101170049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).