3-tert-butyl-4,5-dihydro-1H-indole

C12H17N — CID 134571127

IUPAC3-tert-butyl-4,5-dihydro-1H-indole
SMILESCC(C)(C)c1c[nH]c2c1CCC=C2
InChIInChI=1S/C12H17N/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h5,7-8,13H,4,6H2,1-3H3
InChIKeyBYYATNISPLMWGV-UHFFFAOYSA-N
MW175.28 g/mol
LogP3.27
Rot. Bonds

About 3-tert-butyl-4,5-dihydro-1H-indole

3-tert-butyl-4,5-dihydro-1H-indole (PubChem CID 134571127) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 3-tert-butyl-4,5-dihydro-1H-indole.

Molecular Properties

Compound Name3-tert-butyl-4,5-dihydro-1H-indole
PubChem CID134571127
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name3-tert-butyl-4,5-dihydro-1H-indole
SMILESCC(C)(C)c1c[nH]c2c1CCC=C2
InChIInChI=1S/C12H17N/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h5,7-8,13H,4,6H2,1-3H3
InChIKeyBYYATNISPLMWGV-UHFFFAOYSA-N
XLogP3.27
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4,5-dihydro-1H-indole?
The IUPAC name of 3-tert-butyl-4,5-dihydro-1H-indole (CID 134571127) is 3-tert-butyl-4,5-dihydro-1H-indole.
What is the SMILES notation for 3-tert-butyl-4,5-dihydro-1H-indole?
The canonical SMILES for 3-tert-butyl-4,5-dihydro-1H-indole is CC(C)(C)c1c[nH]c2c1CCC=C2.
What is the InChIKey of 3-tert-butyl-4,5-dihydro-1H-indole?
The InChIKey is BYYATNISPLMWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h5,7-8,13H,4,6H2,1-3H3.
What are the key properties of 3-tert-butyl-4,5-dihydro-1H-indole?
3-tert-butyl-4,5-dihydro-1H-indole has a molecular weight of 175.28 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4,5-dihydro-1H-indole is sourced from PubChem (CID 134571127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).