1,3-ditert-butyl-3a,7a-dihydroindole

C16H25N — CID 58816510

IUPAC1,3-ditert-butyl-3a,7a-dihydroindole
SMILESCC(C)(C)C1=CN(C(C)(C)C)C2C=CC=CC12
InChIInChI=1S/C16H25N/c1-15(2,3)13-11-17(16(4,5)6)14-10-8-7-9-12(13)14/h7-12,14H,1-6H3
InChIKeyUMYFVOGAFXABCH-UHFFFAOYSA-N
MW231.38 g/mol
LogP4.14
Rot. Bonds

About 1,3-ditert-butyl-3a,7a-dihydroindole

1,3-ditert-butyl-3a,7a-dihydroindole (PubChem CID 58816510) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 1,3-ditert-butyl-3a,7a-dihydroindole.

Molecular Properties

Compound Name1,3-ditert-butyl-3a,7a-dihydroindole
PubChem CID58816510
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name1,3-ditert-butyl-3a,7a-dihydroindole
SMILESCC(C)(C)C1=CN(C(C)(C)C)C2C=CC=CC12
InChIInChI=1S/C16H25N/c1-15(2,3)13-11-17(16(4,5)6)14-10-8-7-9-12(13)14/h7-12,14H,1-6H3
InChIKeyUMYFVOGAFXABCH-UHFFFAOYSA-N
XLogP4.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-3a,7a-dihydroindole?
The IUPAC name of 1,3-ditert-butyl-3a,7a-dihydroindole (CID 58816510) is 1,3-ditert-butyl-3a,7a-dihydroindole.
What is the SMILES notation for 1,3-ditert-butyl-3a,7a-dihydroindole?
The canonical SMILES for 1,3-ditert-butyl-3a,7a-dihydroindole is CC(C)(C)C1=CN(C(C)(C)C)C2C=CC=CC12.
What is the InChIKey of 1,3-ditert-butyl-3a,7a-dihydroindole?
The InChIKey is UMYFVOGAFXABCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N/c1-15(2,3)13-11-17(16(4,5)6)14-10-8-7-9-12(13)14/h7-12,14H,1-6H3.
What are the key properties of 1,3-ditert-butyl-3a,7a-dihydroindole?
1,3-ditert-butyl-3a,7a-dihydroindole has a molecular weight of 231.38 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-3a,7a-dihydroindole is sourced from PubChem (CID 58816510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).