methyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate

C14H11NO4 — CID 15505469

IUPACmethyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate
SMILESC#CCOc1ccc2[nH]cc(C(=O)C(=O)OC)c2c1
InChIInChI=1S/C14H11NO4/c1-3-6-19-9-4-5-12-10(7-9)11(8-15-12)13(16)14(17)18-2/h1,4-5,7-8,15H,6H2,2H3
InChIKeyNBQKHBFDYQOJLY-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.54
Rot. Bonds4

About methyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate

methyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate (PubChem CID 15505469) has the molecular formula C14H11NO4 and a molecular weight of 257.24 g/mol. Its IUPAC name is methyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate
PubChem CID15505469
Molecular FormulaC14H11NO4
Molecular Weight257.24 g/mol
Exact Mass257.07
IUPAC Namemethyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate
SMILESC#CCOc1ccc2[nH]cc(C(=O)C(=O)OC)c2c1
InChIInChI=1S/C14H11NO4/c1-3-6-19-9-4-5-12-10(7-9)11(8-15-12)13(16)14(17)18-2/h1,4-5,7-8,15H,6H2,2H3
InChIKeyNBQKHBFDYQOJLY-UHFFFAOYSA-N
XLogP1.54
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-methoxy-1H-indol-3-yl)-2-oxoacetamide
CID 44719462
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid
CID 139431983
methyl 2-hydroxy-5-prop-2-ynoxybenzoate
CID 10081702
methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride
CID 71186727
1-(5-ethoxy-1H-indol-3-yl)-2-methylpentan-1-one
CID 80642881
ethane;methyl 2-oxo-2-[6-[(E)-pent-2-enoxy]-1H-indol-3-yl]acetate;prop-1-ene
CID 142923300
methyl 3-(2-amino-5-prop-2-ynoxy-1H-indol-3-yl)propanoate
CID 175087674
4-chloro-1-(5-methoxy-1H-indol-3-yl)butan-1-one
CID 21469454
N-benzyl-2-(5-methoxy-1H-indol-3-yl)-2-oxoacetamide
CID 113208378
2-(5-methoxy-1H-indol-3-yl)-N-(3-methylbutyl)-2-oxoacetamide
CID 113208428
(5-methoxy-1H-indol-3-yl)-(4-methoxyphenyl)methanone
CID 43340483
2-oxo-2-(5-propan-2-yloxy-1H-indol-3-yl)acetic acid
CID 80502669

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate?
The IUPAC name of methyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate (CID 15505469) is methyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate.
What is the SMILES notation for methyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate?
The canonical SMILES for methyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate is C#CCOc1ccc2[nH]cc(C(=O)C(=O)OC)c2c1.
What is the InChIKey of methyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate?
The InChIKey is NBQKHBFDYQOJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c1-3-6-19-9-4-5-12-10(7-9)11(8-15-12)13(16)14(17)18-2/h1,4-5,7-8,15H,6H2,2H3.
What are the key properties of methyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate?
methyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate has a molecular weight of 257.24 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate is sourced from PubChem (CID 15505469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).