methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate

C16H19NO5S — CID 56801777

IUPACmethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)C1Cc2ccccc2N1C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C16H19NO5S/c1-22-16(19)14-9-12-4-2-3-5-13(12)17(14)15(18)8-11-6-7-23(20,21)10-11/h2-5,11,14H,6-10H2,1H3
InChIKeyCNJXBOFHPWBTJM-UHFFFAOYSA-N
MW337.40 g/mol
LogP0.94
Rot. Bonds3

About methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate

methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate (PubChem CID 56801777) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate
PubChem CID56801777
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Namemethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)C1Cc2ccccc2N1C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C16H19NO5S/c1-22-16(19)14-9-12-4-2-3-5-13(12)17(14)15(18)8-11-6-7-23(20,21)10-11/h2-5,11,14H,6-10H2,1H3
InChIKeyCNJXBOFHPWBTJM-UHFFFAOYSA-N
XLogP0.94
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate (CID 56801777) is methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate is COC(=O)C1Cc2ccccc2N1C(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate?
The InChIKey is CNJXBOFHPWBTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-22-16(19)14-9-12-4-2-3-5-13(12)17(14)15(18)8-11-6-7-23(20,21)10-11/h2-5,11,14H,6-10H2,1H3.
What are the key properties of methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate?
methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 56801777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).