3-tert-butyl-1-propylindole

C15H21N — CID 137421343

IUPAC3-tert-butyl-1-propylindole
SMILESCCCn1cc(C(C)(C)C)c2ccccc21
InChIInChI=1S/C15H21N/c1-5-10-16-11-13(15(2,3)4)12-8-6-7-9-14(12)16/h6-9,11H,5,10H2,1-4H3
InChIKeyZMHYIBCYPWFIQR-UHFFFAOYSA-N
MW215.34 g/mol
LogP4.35
Rot. Bonds2

About 3-tert-butyl-1-propylindole

3-tert-butyl-1-propylindole (PubChem CID 137421343) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is 3-tert-butyl-1-propylindole.

Molecular Properties

Compound Name3-tert-butyl-1-propylindole
PubChem CID137421343
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name3-tert-butyl-1-propylindole
SMILESCCCn1cc(C(C)(C)C)c2ccccc21
InChIInChI=1S/C15H21N/c1-5-10-16-11-13(15(2,3)4)12-8-6-7-9-14(12)16/h6-9,11H,5,10H2,1-4H3
InChIKeyZMHYIBCYPWFIQR-UHFFFAOYSA-N
XLogP4.35
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-propylindole?
The IUPAC name of 3-tert-butyl-1-propylindole (CID 137421343) is 3-tert-butyl-1-propylindole.
What is the SMILES notation for 3-tert-butyl-1-propylindole?
The canonical SMILES for 3-tert-butyl-1-propylindole is CCCn1cc(C(C)(C)C)c2ccccc21.
What is the InChIKey of 3-tert-butyl-1-propylindole?
The InChIKey is ZMHYIBCYPWFIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N/c1-5-10-16-11-13(15(2,3)4)12-8-6-7-9-14(12)16/h6-9,11H,5,10H2,1-4H3.
What are the key properties of 3-tert-butyl-1-propylindole?
3-tert-butyl-1-propylindole has a molecular weight of 215.34 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-propylindole is sourced from PubChem (CID 137421343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).