2-tert-butyl-3a,7a-dihydro-3H-indole

C12H17N — CID 90295332

IUPAC2-tert-butyl-3a,7a-dihydro-3H-indole
SMILESCC(C)(C)C1=NC2C=CC=CC2C1
InChIInChI=1S/C12H17N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-7,9-10H,8H2,1-3H3
InChIKeyJYTRHRHZYLSTAZ-UHFFFAOYSA-N
MW175.27 g/mol
LogP2.99
Rot. Bonds

About 2-tert-butyl-3a,7a-dihydro-3H-indole

2-tert-butyl-3a,7a-dihydro-3H-indole (PubChem CID 90295332) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 2-tert-butyl-3a,7a-dihydro-3H-indole.

Molecular Properties

Compound Name2-tert-butyl-3a,7a-dihydro-3H-indole
PubChem CID90295332
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name2-tert-butyl-3a,7a-dihydro-3H-indole
SMILESCC(C)(C)C1=NC2C=CC=CC2C1
InChIInChI=1S/C12H17N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-7,9-10H,8H2,1-3H3
InChIKeyJYTRHRHZYLSTAZ-UHFFFAOYSA-N
XLogP2.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3a,7a-dihydro-3H-indole?
The IUPAC name of 2-tert-butyl-3a,7a-dihydro-3H-indole (CID 90295332) is 2-tert-butyl-3a,7a-dihydro-3H-indole.
What is the SMILES notation for 2-tert-butyl-3a,7a-dihydro-3H-indole?
The canonical SMILES for 2-tert-butyl-3a,7a-dihydro-3H-indole is CC(C)(C)C1=NC2C=CC=CC2C1.
What is the InChIKey of 2-tert-butyl-3a,7a-dihydro-3H-indole?
The InChIKey is JYTRHRHZYLSTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 2-tert-butyl-3a,7a-dihydro-3H-indole?
2-tert-butyl-3a,7a-dihydro-3H-indole has a molecular weight of 175.27 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3a,7a-dihydro-3H-indole is sourced from PubChem (CID 90295332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).