ethyl 2-(6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl)-2-hydroxyacetate

C22H27NO4 — CID 23989344

IUPACethyl 2-(6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1CCc2c([nH]c3ccc(C4CCCCC4)cc23)C1=O
InChIInChI=1S/C22H27NO4/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/h8,11-13,16,21,23,25H,2-7,9-10H2,1H3
InChIKeyJJBOTCOECHWRSR-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.88
Rot. Bonds4

About ethyl 2-(6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl)-2-hydroxyacetate

ethyl 2-(6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl)-2-hydroxyacetate (PubChem CID 23989344) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is ethyl 2-(6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl)-2-hydroxyacetate
PubChem CID23989344
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nameethyl 2-(6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1CCc2c([nH]c3ccc(C4CCCCC4)cc23)C1=O
InChIInChI=1S/C22H27NO4/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/h8,11-13,16,21,23,25H,2-7,9-10H2,1H3
InChIKeyJJBOTCOECHWRSR-UHFFFAOYSA-N
XLogP3.88
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl)-2-hydroxyacetate (CID 23989344) is ethyl 2-(6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl)-2-hydroxyacetate is CCOC(=O)C(O)C1CCc2c([nH]c3ccc(C4CCCCC4)cc23)C1=O.
What is the InChIKey of ethyl 2-(6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl)-2-hydroxyacetate?
The InChIKey is JJBOTCOECHWRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/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/h8,11-13,16,21,23,25H,2-7,9-10H2,1H3.
What are the key properties of ethyl 2-(6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl)-2-hydroxyacetate?
ethyl 2-(6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl)-2-hydroxyacetate has a molecular weight of 369.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl)-2-hydroxyacetate is sourced from PubChem (CID 23989344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).