1-O-tert-butyl 2-O-methyl 2,3-dihydroindole-1,2-dicarboxylate

C15H19NO4 — CID 2794661

IUPAC1-O-tert-butyl 2-O-methyl 2,3-dihydroindole-1,2-dicarboxylate
SMILESCOC(=O)C1Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-11-8-6-5-7-10(11)9-12(16)13(17)19-4/h5-8,12H,9H2,1-4H3
InChIKeyJWTYDRKOSWALHD-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.53
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl 2,3-dihydroindole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2,3-dihydroindole-1,2-dicarboxylate (PubChem CID 2794661) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2,3-dihydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 2,3-dihydroindole-1,2-dicarboxylate
PubChem CID2794661
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-O-tert-butyl 2-O-methyl 2,3-dihydroindole-1,2-dicarboxylate
SMILESCOC(=O)C1Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-11-8-6-5-7-10(11)9-12(16)13(17)19-4/h5-8,12H,9H2,1-4H3
InChIKeyJWTYDRKOSWALHD-UHFFFAOYSA-N
XLogP2.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 2,3-dihydroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 2,3-dihydroindole-1,2-dicarboxylate (CID 2794661) is 1-O-tert-butyl 2-O-methyl 2,3-dihydroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2,3-dihydroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2,3-dihydroindole-1,2-dicarboxylate is COC(=O)C1Cc2ccccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2,3-dihydroindole-1,2-dicarboxylate?
The InChIKey is JWTYDRKOSWALHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-11-8-6-5-7-10(11)9-12(16)13(17)19-4/h5-8,12H,9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 2,3-dihydroindole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 2,3-dihydroindole-1,2-dicarboxylate has a molecular weight of 277.32 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 2,3-dihydroindole-1,2-dicarboxylate is sourced from PubChem (CID 2794661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).