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

C14H18N2O2 — CID 10999341

IUPACtert-butyl 3-(aminomethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CN)c2ccccc21
InChIInChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-9-10(8-15)11-6-4-5-7-12(11)16/h4-7,9H,8,15H2,1-3H3
InChIKeyDLCWCVSPHUGAPJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.88
Rot. Bonds1

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

tert-butyl 3-(aminomethyl)indole-1-carboxylate (PubChem CID 10999341) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)indole-1-carboxylate
PubChem CID10999341
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nametert-butyl 3-(aminomethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CN)c2ccccc21
InChIInChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-9-10(8-15)11-6-4-5-7-12(11)16/h4-7,9H,8,15H2,1-3H3
InChIKeyDLCWCVSPHUGAPJ-UHFFFAOYSA-N
XLogP2.88
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.88
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
methyl 3-(aminomethyl)indole-1-carboxylate
CID 155065457
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate
CID 138968343
tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 71748494
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966
dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
CID 10572537
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
CID 142373045

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)indole-1-carboxylate (CID 10999341) is tert-butyl 3-(aminomethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CN)c2ccccc21.
What is the InChIKey of tert-butyl 3-(aminomethyl)indole-1-carboxylate?
The InChIKey is DLCWCVSPHUGAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-9-10(8-15)11-6-4-5-7-12(11)16/h4-7,9H,8,15H2,1-3H3.
What are the key properties of tert-butyl 3-(aminomethyl)indole-1-carboxylate?
tert-butyl 3-(aminomethyl)indole-1-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)indole-1-carboxylate is sourced from PubChem (CID 10999341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).