ethyl 2-[(2S)-6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl]-2-oxoacetate

C22H25NO4 — CID 98119849

IUPACethyl 2-[(2S)-6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@H]1CCc2c([nH]c3ccc(C4CCCCC4)cc23)C1=O
InChIInChI=1S/C22H25NO4/c1-2-27-22(26)21(25)16-10-9-15-17-12-14(13-6-4-3-5-7-13)8-11-18(17)23-19(15)20(16)24/h8,11-13,16,23H,2-7,9-10H2,1H3/t16-/m0/s1
InChIKeyILIBTDGADGVARC-INIZCTEOSA-N
MW367.45 g/mol
LogP4.09
Rot. Bonds4

About ethyl 2-[(2S)-6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl]-2-oxoacetate

ethyl 2-[(2S)-6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl]-2-oxoacetate (PubChem CID 98119849) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 2-[(2S)-6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl]-2-oxoacetate
PubChem CID98119849
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Nameethyl 2-[(2S)-6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@H]1CCc2c([nH]c3ccc(C4CCCCC4)cc23)C1=O
InChIInChI=1S/C22H25NO4/c1-2-27-22(26)21(25)16-10-9-15-17-12-14(13-6-4-3-5-7-13)8-11-18(17)23-19(15)20(16)24/h8,11-13,16,23H,2-7,9-10H2,1H3/t16-/m0/s1
InChIKeyILIBTDGADGVARC-INIZCTEOSA-N
XLogP4.09
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(2S)-6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl]-2-oxoacetate (CID 98119849) is ethyl 2-[(2S)-6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(2S)-6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(2S)-6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl]-2-oxoacetate is CCOC(=O)C(=O)[C@H]1CCc2c([nH]c3ccc(C4CCCCC4)cc23)C1=O.
What is the InChIKey of ethyl 2-[(2S)-6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl]-2-oxoacetate?
The InChIKey is ILIBTDGADGVARC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25NO4/c1-2-27-22(26)21(25)16-10-9-15-17-12-14(13-6-4-3-5-7-13)8-11-18(17)23-19(15)20(16)24/h8,11-13,16,23H,2-7,9-10H2,1H3/t16-/m0/s1.
What are the key properties of ethyl 2-[(2S)-6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl]-2-oxoacetate?
ethyl 2-[(2S)-6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl]-2-oxoacetate has a molecular weight of 367.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl]-2-oxoacetate is sourced from PubChem (CID 98119849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).