tert-butyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate

C14H17NO3 — CID 54440936

IUPACtert-butyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(O)cc2c1C(=O)OC(C)(C)C
InChIInChI=1S/C14H17NO3/c1-8-12(13(17)18-14(2,3)4)10-7-9(16)5-6-11(10)15-8/h5-7,15-16H,1-4H3
InChIKeyWOAPDVBRLZSKMD-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.14
Rot. Bonds1

About tert-butyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate

tert-butyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate (PubChem CID 54440936) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate
PubChem CID54440936
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nametert-butyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(O)cc2c1C(=O)OC(C)(C)C
InChIInChI=1S/C14H17NO3/c1-8-12(13(17)18-14(2,3)4)10-7-9(16)5-6-11(10)15-8/h5-7,15-16H,1-4H3
InChIKeyWOAPDVBRLZSKMD-UHFFFAOYSA-N
XLogP3.14
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate?
The IUPAC name of tert-butyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate (CID 54440936) is tert-butyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for tert-butyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for tert-butyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate is Cc1[nH]c2ccc(O)cc2c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate?
The InChIKey is WOAPDVBRLZSKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8-12(13(17)18-14(2,3)4)10-7-9(16)5-6-11(10)15-8/h5-7,15-16H,1-4H3.
What are the key properties of tert-butyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate?
tert-butyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 3.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 54440936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).