ethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate

C17H19NO5 — CID 171867124

IUPACethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate
SMILESCCOC(=O)C(O)C(O)c1ccc2[nH]c3c(c2c1)CCCC3=O
InChIInChI=1S/C17H19NO5/c1-2-23-17(22)16(21)15(20)9-6-7-12-11(8-9)10-4-3-5-13(19)14(10)18-12/h6-8,15-16,18,20-21H,2-5H2,1H3
InChIKeyJVGKULUPNPZOMS-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.64
Rot. Bonds4

About ethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate

ethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate (PubChem CID 171867124) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate
PubChem CID171867124
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Nameethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate
SMILESCCOC(=O)C(O)C(O)c1ccc2[nH]c3c(c2c1)CCCC3=O
InChIInChI=1S/C17H19NO5/c1-2-23-17(22)16(21)15(20)9-6-7-12-11(8-9)10-4-3-5-13(19)14(10)18-12/h6-8,15-16,18,20-21H,2-5H2,1H3
InChIKeyJVGKULUPNPZOMS-UHFFFAOYSA-N
XLogP1.64
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile
CID 171871257
ethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate
CID 171866331
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
2-methoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one
CID 12673419
ethyl 2-hydroxy-2-(6-methyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl)acetate
CID 4553251
ethyl 2,3-dihydroxy-3-(1H-indazol-5-yl)propanoate
CID 171866255
methyl 3-(9H-carbazol-3-yl)-2,3-dihydroxypropanoate
CID 171865046
6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one
CID 169487550
S-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate
CID 169458208
ethyl 2-(6-cyclohexyl-1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl)-2-hydroxyacetate
CID 23989344
ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171866211
ethyl (7E)-7-(dimethylaminomethylidene)-6-oxo-5,8,9,10-tetrahydrocyclohepta[b]indole-2-carboxylate
CID 69497456

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate (CID 171867124) is ethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate is CCOC(=O)C(O)C(O)c1ccc2[nH]c3c(c2c1)CCCC3=O.
What is the InChIKey of ethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate?
The InChIKey is JVGKULUPNPZOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-2-23-17(22)16(21)15(20)9-6-7-12-11(8-9)10-4-3-5-13(19)14(10)18-12/h6-8,15-16,18,20-21H,2-5H2,1H3.
What are the key properties of ethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate?
ethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate has a molecular weight of 317.34 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate is sourced from PubChem (CID 171867124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).