tert-butyl 4-propylindole-1-carboxylate

C16H21NO2 — CID 70451339

IUPACtert-butyl 4-propylindole-1-carboxylate
SMILESCCCc1cccc2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO2/c1-5-7-12-8-6-9-14-13(12)10-11-17(14)15(18)19-16(2,3)4/h6,8-11H,5,7H2,1-4H3
InChIKeyMPIBDCDNAPFJSJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP4.38
Rot. Bonds2

About tert-butyl 4-propylindole-1-carboxylate

tert-butyl 4-propylindole-1-carboxylate (PubChem CID 70451339) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl 4-propylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-propylindole-1-carboxylate
PubChem CID70451339
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nametert-butyl 4-propylindole-1-carboxylate
SMILESCCCc1cccc2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO2/c1-5-7-12-8-6-9-14-13(12)10-11-17(14)15(18)19-16(2,3)4/h6,8-11H,5,7H2,1-4H3
InChIKeyMPIBDCDNAPFJSJ-UHFFFAOYSA-N
XLogP4.38
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate
CID 170598333
tert-butyl 2,3-dipropylpyrrole-1-carboxylate
CID 71425473
tert-butyl 4-isocyanoindole-1-carboxylate
CID 58559213
tert-butyl 4-(1-aminoethenyl)indole-1-carboxylate
CID 89045891
tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate
CID 170222267
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 4-(difluoromethoxy)indole-1-carboxylate
CID 133063423
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate
CID 163283186
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 6-bromo-4-(hydroxymethyl)indole-1-carboxylate
CID 169261897
tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate
CID 23544628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-propylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-propylindole-1-carboxylate (CID 70451339) is tert-butyl 4-propylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-propylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-propylindole-1-carboxylate is CCCc1cccc2c1ccn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-propylindole-1-carboxylate?
The InChIKey is MPIBDCDNAPFJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-7-12-8-6-9-14-13(12)10-11-17(14)15(18)19-16(2,3)4/h6,8-11H,5,7H2,1-4H3.
What are the key properties of tert-butyl 4-propylindole-1-carboxylate?
tert-butyl 4-propylindole-1-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-propylindole-1-carboxylate is sourced from PubChem (CID 70451339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).