methyl 4,7-dimethyl-3-oxo-2-prop-2-ynyl-1H-indole-2-carboxylate

C15H15NO3 — CID 142664208

IUPACmethyl 4,7-dimethyl-3-oxo-2-prop-2-ynyl-1H-indole-2-carboxylate
SMILESC#CCC1(C(=O)OC)Nc2c(C)ccc(C)c2C1=O
InChIInChI=1S/C15H15NO3/c1-5-8-15(14(18)19-4)13(17)11-9(2)6-7-10(3)12(11)16-15/h1,6-7,16H,8H2,2-4H3
InChIKeyYOYPGVZLFNMSFR-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.85
Rot. Bonds2

About methyl 4,7-dimethyl-3-oxo-2-prop-2-ynyl-1H-indole-2-carboxylate

methyl 4,7-dimethyl-3-oxo-2-prop-2-ynyl-1H-indole-2-carboxylate (PubChem CID 142664208) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 4,7-dimethyl-3-oxo-2-prop-2-ynyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,7-dimethyl-3-oxo-2-prop-2-ynyl-1H-indole-2-carboxylate
PubChem CID142664208
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Namemethyl 4,7-dimethyl-3-oxo-2-prop-2-ynyl-1H-indole-2-carboxylate
SMILESC#CCC1(C(=O)OC)Nc2c(C)ccc(C)c2C1=O
InChIInChI=1S/C15H15NO3/c1-5-8-15(14(18)19-4)13(17)11-9(2)6-7-10(3)12(11)16-15/h1,6-7,16H,8H2,2-4H3
InChIKeyYOYPGVZLFNMSFR-UHFFFAOYSA-N
XLogP1.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4,7-dimethyl-3-oxo-2-prop-2-ynyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 4,7-dimethyl-3-oxo-2-prop-2-ynyl-1H-indole-2-carboxylate (CID 142664208) is methyl 4,7-dimethyl-3-oxo-2-prop-2-ynyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4,7-dimethyl-3-oxo-2-prop-2-ynyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4,7-dimethyl-3-oxo-2-prop-2-ynyl-1H-indole-2-carboxylate is C#CCC1(C(=O)OC)Nc2c(C)ccc(C)c2C1=O.
What is the InChIKey of methyl 4,7-dimethyl-3-oxo-2-prop-2-ynyl-1H-indole-2-carboxylate?
The InChIKey is YOYPGVZLFNMSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-5-8-15(14(18)19-4)13(17)11-9(2)6-7-10(3)12(11)16-15/h1,6-7,16H,8H2,2-4H3.
What are the key properties of methyl 4,7-dimethyl-3-oxo-2-prop-2-ynyl-1H-indole-2-carboxylate?
methyl 4,7-dimethyl-3-oxo-2-prop-2-ynyl-1H-indole-2-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,7-dimethyl-3-oxo-2-prop-2-ynyl-1H-indole-2-carboxylate is sourced from PubChem (CID 142664208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).