ethyl 2-oxo-2-(1,3,4,5-tetrahydropyrano[4,3-b]indol-8-yl)acetate

C15H15NO4 — CID 117435495

IUPACethyl 2-oxo-2-(1,3,4,5-tetrahydropyrano[4,3-b]indol-8-yl)acetate
SMILESCCOC(=O)C(=O)c1ccc2[nH]c3c(c2c1)COCC3
InChIInChI=1S/C15H15NO4/c1-2-20-15(18)14(17)9-3-4-12-10(7-9)11-8-19-6-5-13(11)16-12/h3-4,7,16H,2,5-6,8H2,1H3
InChIKeyUCQDIOZBJVWYKN-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.99
Rot. Bonds3

About ethyl 2-oxo-2-(1,3,4,5-tetrahydropyrano[4,3-b]indol-8-yl)acetate

ethyl 2-oxo-2-(1,3,4,5-tetrahydropyrano[4,3-b]indol-8-yl)acetate (PubChem CID 117435495) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl 2-oxo-2-(1,3,4,5-tetrahydropyrano[4,3-b]indol-8-yl)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(1,3,4,5-tetrahydropyrano[4,3-b]indol-8-yl)acetate
PubChem CID117435495
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Nameethyl 2-oxo-2-(1,3,4,5-tetrahydropyrano[4,3-b]indol-8-yl)acetate
SMILESCCOC(=O)C(=O)c1ccc2[nH]c3c(c2c1)COCC3
InChIInChI=1S/C15H15NO4/c1-2-20-15(18)14(17)9-3-4-12-10(7-9)11-8-19-6-5-13(11)16-12/h3-4,7,16H,2,5-6,8H2,1H3
InChIKeyUCQDIOZBJVWYKN-UHFFFAOYSA-N
XLogP1.99
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-[2-(1,3,4,5-tetrahydropyrano[4,3-b]indol-8-yl)ethyl]hydroxylamine
CID 117336573
6-ethoxycarbonyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
CID 21452698
N-pentan-3-yl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 46560236
ethyl 2-(3-methyl-1-benzofuran-5-yl)-2-oxoacetate
CID 117335923
ethyl 5-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 23765459
ethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate
CID 117445953
8-(piperidin-4-ylmethyl)-1,3,4,5-tetrahydropyrano[4,3-b]indole
CID 117429365
[2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 51660182
ethyl 4-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]benzoate
CID 113203916
2-oxo-2-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)acetic acid
CID 117359601
1-[6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]propan-1-one
CID 18971903
[2-(2-methylpropylamino)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2649029

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(1,3,4,5-tetrahydropyrano[4,3-b]indol-8-yl)acetate?
The IUPAC name of ethyl 2-oxo-2-(1,3,4,5-tetrahydropyrano[4,3-b]indol-8-yl)acetate (CID 117435495) is ethyl 2-oxo-2-(1,3,4,5-tetrahydropyrano[4,3-b]indol-8-yl)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(1,3,4,5-tetrahydropyrano[4,3-b]indol-8-yl)acetate?
The canonical SMILES for ethyl 2-oxo-2-(1,3,4,5-tetrahydropyrano[4,3-b]indol-8-yl)acetate is CCOC(=O)C(=O)c1ccc2[nH]c3c(c2c1)COCC3.
What is the InChIKey of ethyl 2-oxo-2-(1,3,4,5-tetrahydropyrano[4,3-b]indol-8-yl)acetate?
The InChIKey is UCQDIOZBJVWYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-2-20-15(18)14(17)9-3-4-12-10(7-9)11-8-19-6-5-13(11)16-12/h3-4,7,16H,2,5-6,8H2,1H3.
What are the key properties of ethyl 2-oxo-2-(1,3,4,5-tetrahydropyrano[4,3-b]indol-8-yl)acetate?
ethyl 2-oxo-2-(1,3,4,5-tetrahydropyrano[4,3-b]indol-8-yl)acetate has a molecular weight of 273.29 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(1,3,4,5-tetrahydropyrano[4,3-b]indol-8-yl)acetate is sourced from PubChem (CID 117435495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).