tert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate

C16H19NO3 — CID 66891568

IUPACtert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2ccc(C=CCO)cc21
InChIInChI=1S/C16H19NO3/c1-16(2,3)20-15(19)17-9-8-13-7-6-12(5-4-10-18)11-14(13)17/h4-9,11,18H,10H2,1-3H3
InChIKeyMVPWCIFAFFYEAK-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate

tert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate (PubChem CID 66891568) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is tert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate
PubChem CID66891568
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nametert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2ccc(C=CCO)cc21
InChIInChI=1S/C16H19NO3/c1-16(2,3)20-15(19)17-9-8-13-7-6-12(5-4-10-18)11-14(13)17/h4-9,11,18H,10H2,1-3H3
InChIKeyMVPWCIFAFFYEAK-UHFFFAOYSA-N
XLogP3.43
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-(hydroxymethyl)indole-1-carboxylate
CID 23560816
tert-butyl 5-(3-acetylsulfanylprop-1-enyl)indole-1-carboxylate
CID 169458224
1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
CID 22344502
tert-butyl 5-prop-1-enylindole-1-carboxylate
CID 139578351
tert-butyl 6-(fluoromethyl)indole-1-carboxylate
CID 14616864
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 6-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate
CID 16654571
tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl 6-bromo-5-methylindole-1-carboxylate
CID 172561503
tert-butyl furo[3,4-b]pyrrole-1-carboxylate
CID 168870620
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 5-sulfanylindole-1-carboxylate
CID 67040248

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate (CID 66891568) is tert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2ccc(C=CCO)cc21.
What is the InChIKey of tert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate?
The InChIKey is MVPWCIFAFFYEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(2,3)20-15(19)17-9-8-13-7-6-12(5-4-10-18)11-14(13)17/h4-9,11,18H,10H2,1-3H3.
What are the key properties of tert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate?
tert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate is sourced from PubChem (CID 66891568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).