tert-butyl 3-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate

C14H19NO3 — CID 10037692

IUPACtert-butyl 3-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)c2ccccc21
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-8-10(9-16)11-6-4-5-7-12(11)15/h4-7,10,16H,8-9H2,1-3H3
InChIKeyPGOYYEPPIXRJBC-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.52
Rot. Bonds1

About tert-butyl 3-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate

tert-butyl 3-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 10037692) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
PubChem CID10037692
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nametert-butyl 3-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)c2ccccc21
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-8-10(9-16)11-6-4-5-7-12(11)15/h4-7,10,16H,8-9H2,1-3H3
InChIKeyPGOYYEPPIXRJBC-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate (CID 10037692) is tert-butyl 3-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CC(CO)c2ccccc21.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is PGOYYEPPIXRJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-8-10(9-16)11-6-4-5-7-12(11)15/h4-7,10,16H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
tert-butyl 3-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 10037692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).