tert-butyl 3-methyl-2,3-dihydroindole-1-carboxylate

C14H19NO2 — CID 10399098

IUPACtert-butyl 3-methyl-2,3-dihydroindole-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C14H19NO2/c1-10-9-15(13(16)17-14(2,3)4)12-8-6-5-7-11(10)12/h5-8,10H,9H2,1-4H3
InChIKeyALPGIOPDJMWCRC-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.55
Rot. Bonds

About tert-butyl 3-methyl-2,3-dihydroindole-1-carboxylate

tert-butyl 3-methyl-2,3-dihydroindole-1-carboxylate (PubChem CID 10399098) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is tert-butyl 3-methyl-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2,3-dihydroindole-1-carboxylate
PubChem CID10399098
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nametert-butyl 3-methyl-2,3-dihydroindole-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C14H19NO2/c1-10-9-15(13(16)17-14(2,3)4)12-8-6-5-7-11(10)12/h5-8,10H,9H2,1-4H3
InChIKeyALPGIOPDJMWCRC-UHFFFAOYSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-2,3-dihydroindole-1-carboxylate (CID 10399098) is tert-butyl 3-methyl-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-2,3-dihydroindole-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 3-methyl-2,3-dihydroindole-1-carboxylate?
The InChIKey is ALPGIOPDJMWCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-9-15(13(16)17-14(2,3)4)12-8-6-5-7-11(10)12/h5-8,10H,9H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-2,3-dihydroindole-1-carboxylate?
tert-butyl 3-methyl-2,3-dihydroindole-1-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 10399098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).