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

C13H19N — CID 59346769

IUPAC2-tert-butyl-3-methyl-3a,7a-dihydro-3H-indole
SMILESCC1C(C(C)(C)C)=NC2C=CC=CC21
InChIInChI=1S/C13H19N/c1-9-10-7-5-6-8-11(10)14-12(9)13(2,3)4/h5-11H,1-4H3
InChIKeyPWWQJSKCQNCONN-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.23
Rot. Bonds

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

2-tert-butyl-3-methyl-3a,7a-dihydro-3H-indole (PubChem CID 59346769) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 2-tert-butyl-3-methyl-3a,7a-dihydro-3H-indole.

Molecular Properties

Compound Name2-tert-butyl-3-methyl-3a,7a-dihydro-3H-indole
PubChem CID59346769
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name2-tert-butyl-3-methyl-3a,7a-dihydro-3H-indole
SMILESCC1C(C(C)(C)C)=NC2C=CC=CC21
InChIInChI=1S/C13H19N/c1-9-10-7-5-6-8-11(10)14-12(9)13(2,3)4/h5-11H,1-4H3
InChIKeyPWWQJSKCQNCONN-UHFFFAOYSA-N
XLogP3.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-methyl-3a,7a-dihydro-3H-indole?
The IUPAC name of 2-tert-butyl-3-methyl-3a,7a-dihydro-3H-indole (CID 59346769) is 2-tert-butyl-3-methyl-3a,7a-dihydro-3H-indole.
What is the SMILES notation for 2-tert-butyl-3-methyl-3a,7a-dihydro-3H-indole?
The canonical SMILES for 2-tert-butyl-3-methyl-3a,7a-dihydro-3H-indole is CC1C(C(C)(C)C)=NC2C=CC=CC21.
What is the InChIKey of 2-tert-butyl-3-methyl-3a,7a-dihydro-3H-indole?
The InChIKey is PWWQJSKCQNCONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-9-10-7-5-6-8-11(10)14-12(9)13(2,3)4/h5-11H,1-4H3.
What are the key properties of 2-tert-butyl-3-methyl-3a,7a-dihydro-3H-indole?
2-tert-butyl-3-methyl-3a,7a-dihydro-3H-indole has a molecular weight of 189.30 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methyl-3a,7a-dihydro-3H-indole is sourced from PubChem (CID 59346769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).