tert-butyl 3-(1-hydroxy-2-methylbuta-2,3-dienyl)indole-1-carboxylate

C18H21NO3 — CID 71764563

IUPACtert-butyl 3-(1-hydroxy-2-methylbuta-2,3-dienyl)indole-1-carboxylate
SMILESC=C=C(C)C(O)c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C18H21NO3/c1-6-12(2)16(20)14-11-19(17(21)22-18(3,4)5)15-10-8-7-9-13(14)15/h7-11,16,20H,1H2,2-5H3
InChIKeyFZKXIWMJWAKPEL-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.19
Rot. Bonds2

About tert-butyl 3-(1-hydroxy-2-methylbuta-2,3-dienyl)indole-1-carboxylate

tert-butyl 3-(1-hydroxy-2-methylbuta-2,3-dienyl)indole-1-carboxylate (PubChem CID 71764563) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl 3-(1-hydroxy-2-methylbuta-2,3-dienyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-hydroxy-2-methylbuta-2,3-dienyl)indole-1-carboxylate
PubChem CID71764563
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Nametert-butyl 3-(1-hydroxy-2-methylbuta-2,3-dienyl)indole-1-carboxylate
SMILESC=C=C(C)C(O)c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C18H21NO3/c1-6-12(2)16(20)14-11-19(17(21)22-18(3,4)5)15-10-8-7-9-13(14)15/h7-11,16,20H,1H2,2-5H3
InChIKeyFZKXIWMJWAKPEL-UHFFFAOYSA-N
XLogP4.19
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
tert-butyl 3-(1-hydroxypentyl)indole-1-carboxylate
CID 138971903
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
CID 24720875
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
CID 163971727
CID 163971727
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
(3S)-2-azido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
CID 170183884
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate
CID 135064765
tert-butyl 3-[(R)-amino-[2-(2-hydroxyethyl)phenyl]methyl]indole-1-carboxylate
CID 25257746

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-hydroxy-2-methylbuta-2,3-dienyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-hydroxy-2-methylbuta-2,3-dienyl)indole-1-carboxylate (CID 71764563) is tert-butyl 3-(1-hydroxy-2-methylbuta-2,3-dienyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-hydroxy-2-methylbuta-2,3-dienyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-hydroxy-2-methylbuta-2,3-dienyl)indole-1-carboxylate is C=C=C(C)C(O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-(1-hydroxy-2-methylbuta-2,3-dienyl)indole-1-carboxylate?
The InChIKey is FZKXIWMJWAKPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-6-12(2)16(20)14-11-19(17(21)22-18(3,4)5)15-10-8-7-9-13(14)15/h7-11,16,20H,1H2,2-5H3.
What are the key properties of tert-butyl 3-(1-hydroxy-2-methylbuta-2,3-dienyl)indole-1-carboxylate?
tert-butyl 3-(1-hydroxy-2-methylbuta-2,3-dienyl)indole-1-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-hydroxy-2-methylbuta-2,3-dienyl)indole-1-carboxylate is sourced from PubChem (CID 71764563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).