tert-butyl 2-(1-aminopropyl)indole-1-carboxylate

C16H22N2O2 — CID 102547967

IUPACtert-butyl 2-(1-aminopropyl)indole-1-carboxylate
SMILESCCC(N)c1cc2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O2/c1-5-12(17)14-10-11-8-6-7-9-13(11)18(14)15(19)20-16(2,3)4/h6-10,12H,5,17H2,1-4H3
InChIKeyASFMTXUFPSDTNE-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.83
Rot. Bonds2

About tert-butyl 2-(1-aminopropyl)indole-1-carboxylate

tert-butyl 2-(1-aminopropyl)indole-1-carboxylate (PubChem CID 102547967) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is tert-butyl 2-(1-aminopropyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-aminopropyl)indole-1-carboxylate
PubChem CID102547967
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nametert-butyl 2-(1-aminopropyl)indole-1-carboxylate
SMILESCCC(N)c1cc2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O2/c1-5-12(17)14-10-11-8-6-7-9-13(11)18(14)15(19)20-16(2,3)4/h6-10,12H,5,17H2,1-4H3
InChIKeyASFMTXUFPSDTNE-UHFFFAOYSA-N
XLogP3.83
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-propan-2-ylindole-1-carboxylate
CID 71120624
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 2-carbamoylindole-1-carboxylate
CID 133057328
tert-butyl 2-[2-(chloromethyl)-1,3,3,3-tetrafluoropropyl]indole-1-carboxylate
CID 153403255
tert-butyl 2-prop-2-enylindole-1-carboxylate
CID 71425523
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
CID 154706702
chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid
CID 174717062
2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate
CID 140971272
tert-butyl 2-(furan-2-yl)indole-1-carboxylate
CID 71078189
tert-butyl 2-[2-(2-ethylbut-1-enylidene)heptanoyl]indole-1-carboxylate
CID 15506167
tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate
CID 25190804
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-aminopropyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(1-aminopropyl)indole-1-carboxylate (CID 102547967) is tert-butyl 2-(1-aminopropyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-aminopropyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1-aminopropyl)indole-1-carboxylate is CCC(N)c1cc2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(1-aminopropyl)indole-1-carboxylate?
The InChIKey is ASFMTXUFPSDTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-5-12(17)14-10-11-8-6-7-9-13(11)18(14)15(19)20-16(2,3)4/h6-10,12H,5,17H2,1-4H3.
What are the key properties of tert-butyl 2-(1-aminopropyl)indole-1-carboxylate?
tert-butyl 2-(1-aminopropyl)indole-1-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-aminopropyl)indole-1-carboxylate is sourced from PubChem (CID 102547967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).