tert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate

C15H19NO3 — CID 176939664

IUPACtert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate
SMILESCc1c(O)cc(C)c2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO3/c1-9-8-12(17)10(2)11-6-7-16(13(9)11)14(18)19-15(3,4)5/h6-8,17H,1-5H3
InChIKeyMGARYLUDBSWCCT-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.75
Rot. Bonds

About tert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate

tert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate (PubChem CID 176939664) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate
PubChem CID176939664
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nametert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate
SMILESCc1c(O)cc(C)c2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO3/c1-9-8-12(17)10(2)11-6-7-16(13(9)11)14(18)19-15(3,4)5/h6-8,17H,1-5H3
InChIKeyMGARYLUDBSWCCT-UHFFFAOYSA-N
XLogP3.75
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-methoxy-7-methylindole-1-carboxylate
CID 100913508
tert-butyl 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939592
CID 89473353
CID 89473353
tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate
CID 58021003
tert-butyl 4-[[2-(4-bromophenyl)-3,3-dimethylazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 176842094
tert-butyl 2,4-dihydroxypyrrole-1-carboxylate
CID 91283692
tert-butyl 5-methoxy-7-methyl-4-[[2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049787
tert-butyl 7-chloropyrrolo[2,3-c]pyridine-1-carboxylate
CID 155294375
tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 91663887
tert-butyl 6-bromo-5-methylindole-1-carboxylate
CID 172561503
tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate
CID 58298320
tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate?
The IUPAC name of tert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate (CID 176939664) is tert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate is Cc1c(O)cc(C)c2c1ccn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate?
The InChIKey is MGARYLUDBSWCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-9-8-12(17)10(2)11-6-7-16(13(9)11)14(18)19-15(3,4)5/h6-8,17H,1-5H3.
What are the key properties of tert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate?
tert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 3.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate is sourced from PubChem (CID 176939664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).