ethane;ethyl 2-oxo-7b-[(E)-pent-1-enyl]-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate

C20H27NO3 — CID 91087628

IUPACethane;ethyl 2-oxo-7b-[(E)-pent-1-enyl]-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate
SMILESCC.CCC/C=C/C12CC1(C(=O)OCC)C(=O)Nc1ccccc12
InChIInChI=1S/C18H21NO3.C2H6/c1-3-5-8-11-17-12-18(17,16(21)22-4-2)15(20)19-14-10-7-6-9-13(14)17;1-2/h6-11H,3-5,12H2,1-2H3,(H,19,20);1-2H3/b11-8+;
InChIKeyJUCWFQOOCKDNNV-YGCVIUNWSA-N
MW329.44 g/mol
LogP4.21
Rot. Bonds5

About ethane;ethyl 2-oxo-7b-[(E)-pent-1-enyl]-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate

ethane;ethyl 2-oxo-7b-[(E)-pent-1-enyl]-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate (PubChem CID 91087628) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is ethane;ethyl 2-oxo-7b-[(E)-pent-1-enyl]-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-oxo-7b-[(E)-pent-1-enyl]-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate
PubChem CID91087628
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Nameethane;ethyl 2-oxo-7b-[(E)-pent-1-enyl]-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate
SMILESCC.CCC/C=C/C12CC1(C(=O)OCC)C(=O)Nc1ccccc12
InChIInChI=1S/C18H21NO3.C2H6/c1-3-5-8-11-17-12-18(17,16(21)22-4-2)15(20)19-14-10-7-6-9-13(14)17;1-2/h6-11H,3-5,12H2,1-2H3,(H,19,20);1-2H3/b11-8+;
InChIKeyJUCWFQOOCKDNNV-YGCVIUNWSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;ethyl 2-oxo-7b-[(E)-pent-1-enyl]-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate with MolForge

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Related Compounds

ethyl 3-fluoro-2-oxo-1H-indole-3-carboxylate
CID 11195429
ethane;ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-oxo-1H-indol-3-yl]acetate
CID 143412734
3-hydroxy-3-[(E)-2-oxohept-3-enyl]-1H-indol-2-one
CID 134155899
ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate
CID 744798
ethyl 6-chloro-7b-cyclohexyl-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate
CID 15959187
ethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate
CID 70394280
1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one
CID 3042076
ethyl 2-ethyl-3-oxo-1-propyl-4H-quinoxaline-2-carboxylate
CID 132559506
ethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 6579444
ethyl 2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 3580763
methyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 19848647
ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 122194579

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-oxo-7b-[(E)-pent-1-enyl]-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate?
The IUPAC name of ethane;ethyl 2-oxo-7b-[(E)-pent-1-enyl]-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate (CID 91087628) is ethane;ethyl 2-oxo-7b-[(E)-pent-1-enyl]-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate.
What is the SMILES notation for ethane;ethyl 2-oxo-7b-[(E)-pent-1-enyl]-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate?
The canonical SMILES for ethane;ethyl 2-oxo-7b-[(E)-pent-1-enyl]-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate is CC.CCC/C=C/C12CC1(C(=O)OCC)C(=O)Nc1ccccc12.
What is the InChIKey of ethane;ethyl 2-oxo-7b-[(E)-pent-1-enyl]-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate?
The InChIKey is JUCWFQOOCKDNNV-YGCVIUNWSA-N. The full InChI is InChI=1S/C18H21NO3.C2H6/c1-3-5-8-11-17-12-18(17,16(21)22-4-2)15(20)19-14-10-7-6-9-13(14)17;1-2/h6-11H,3-5,12H2,1-2H3,(H,19,20);1-2H3/b11-8+;.
What are the key properties of ethane;ethyl 2-oxo-7b-[(E)-pent-1-enyl]-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate?
ethane;ethyl 2-oxo-7b-[(E)-pent-1-enyl]-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-oxo-7b-[(E)-pent-1-enyl]-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate is sourced from PubChem (CID 91087628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).