tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate

C17H23NO3 — CID 135013234

IUPACtert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
SMILESCC(O)CCc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C17H23NO3/c1-12(19)9-10-13-11-18(16(20)21-17(2,3)4)15-8-6-5-7-14(13)15/h5-8,11-12,19H,9-10H2,1-4H3
InChIKeyDKWGOZQAFFESMN-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate

tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate (PubChem CID 135013234) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
PubChem CID135013234
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
SMILESCC(O)CCc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C17H23NO3/c1-12(19)9-10-13-11-18(16(20)21-17(2,3)4)15-8-6-5-7-14(13)15/h5-8,11-12,19H,9-10H2,1-4H3
InChIKeyDKWGOZQAFFESMN-UHFFFAOYSA-N
XLogP3.74
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
CID 142373045
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
CID 166490368
tert-butyl 3-[(R)-amino-[2-(2-hydroxyethyl)phenyl]methyl]indole-1-carboxylate
CID 25257746
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate
CID 100932933
tert-butyl 3-(1-hydroxypentyl)indole-1-carboxylate
CID 138971903
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate (CID 135013234) is tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate is CC(O)CCc1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate?
The InChIKey is DKWGOZQAFFESMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(19)9-10-13-11-18(16(20)21-17(2,3)4)15-8-6-5-7-14(13)15/h5-8,11-12,19H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate?
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate is sourced from PubChem (CID 135013234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).