tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate

C17H20N2O2 — CID 25135384

IUPACtert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate
SMILESCC(C)(C)OC(=O)C(C#N)CCc1c[nH]c2ccccc12
InChIInChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)12(10-18)8-9-13-11-19-15-7-5-4-6-14(13)15/h4-7,11-12,19H,8-9H2,1-3H3
InChIKeyKAGNDYONMYTBNJ-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate

tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate (PubChem CID 25135384) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Nametert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate
PubChem CID25135384
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Nametert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate
SMILESCC(C)(C)OC(=O)C(C#N)CCc1c[nH]c2ccccc12
InChIInChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)12(10-18)8-9-13-11-19-15-7-5-4-6-14(13)15/h4-7,11-12,19H,8-9H2,1-3H3
InChIKeyKAGNDYONMYTBNJ-UHFFFAOYSA-N
XLogP3.58
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
CID 150349077
tert-butyl 4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxylate
CID 50999126
2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 122388919
tert-butyl N-[[(1S,6R)-6-(cyanomethyl)cyclohex-3-en-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 132537903
(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate
CID 140978088
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
1-O-tert-butyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-(1H-indol-3-ylmethyl)propanedioate
CID 132525702
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
CID 54512148
tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate
CID 163827195
methyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(1H-indol-3-yl)pentanoate
CID 172551958

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate?
The IUPAC name of tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate (CID 25135384) is tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate?
The canonical SMILES for tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate is CC(C)(C)OC(=O)C(C#N)CCc1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate?
The InChIKey is KAGNDYONMYTBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)12(10-18)8-9-13-11-19-15-7-5-4-6-14(13)15/h4-7,11-12,19H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate?
tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate has a molecular weight of 284.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 25135384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).