tert-butyl 3-hydroxy-5-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

C14H21NO3 — CID 54712108

IUPACtert-butyl 3-hydroxy-5-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
SMILESCC1CCc2[nH]c(C(=O)OC(C)(C)C)c(O)c2C1
InChIInChI=1S/C14H21NO3/c1-8-5-6-10-9(7-8)12(16)11(15-10)13(17)18-14(2,3)4/h8,15-16H,5-7H2,1-4H3
InChIKeyVTQGEUJKKQRLTB-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.80
Rot. Bonds1

About tert-butyl 3-hydroxy-5-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

tert-butyl 3-hydroxy-5-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate (PubChem CID 54712108) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-5-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-5-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
PubChem CID54712108
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl 3-hydroxy-5-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
SMILESCC1CCc2[nH]c(C(=O)OC(C)(C)C)c(O)c2C1
InChIInChI=1S/C14H21NO3/c1-8-5-6-10-9(7-8)12(16)11(15-10)13(17)18-14(2,3)4/h8,15-16H,5-7H2,1-4H3
InChIKeyVTQGEUJKKQRLTB-UHFFFAOYSA-N
XLogP2.80
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-5-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-5-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate (CID 54712108) is tert-butyl 3-hydroxy-5-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-5-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-5-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate is CC1CCc2[nH]c(C(=O)OC(C)(C)C)c(O)c2C1.
What is the InChIKey of tert-butyl 3-hydroxy-5-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate?
The InChIKey is VTQGEUJKKQRLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-8-5-6-10-9(7-8)12(16)11(15-10)13(17)18-14(2,3)4/h8,15-16H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-5-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate?
tert-butyl 3-hydroxy-5-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-5-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate is sourced from PubChem (CID 54712108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).