2,3-ditert-butyl-4,5,6,7-tetrahydro-3aH-indole

C16H27N — CID 164761855

IUPAC2,3-ditert-butyl-4,5,6,7-tetrahydro-3aH-indole
SMILESCC(C)(C)C1=C(C(C)(C)C)C2CCCCC2=N1
InChIInChI=1S/C16H27N/c1-15(2,3)13-11-9-7-8-10-12(11)17-14(13)16(4,5)6/h11H,7-10H2,1-6H3
InChIKeySKYIDVHFHZGEKF-UHFFFAOYSA-N
MW233.40 g/mol
LogP4.98
Rot. Bonds

About 2,3-ditert-butyl-4,5,6,7-tetrahydro-3aH-indole

2,3-ditert-butyl-4,5,6,7-tetrahydro-3aH-indole (PubChem CID 164761855) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 2,3-ditert-butyl-4,5,6,7-tetrahydro-3aH-indole.

Molecular Properties

Compound Name2,3-ditert-butyl-4,5,6,7-tetrahydro-3aH-indole
PubChem CID164761855
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name2,3-ditert-butyl-4,5,6,7-tetrahydro-3aH-indole
SMILESCC(C)(C)C1=C(C(C)(C)C)C2CCCCC2=N1
InChIInChI=1S/C16H27N/c1-15(2,3)13-11-9-7-8-10-12(11)17-14(13)16(4,5)6/h11H,7-10H2,1-6H3
InChIKeySKYIDVHFHZGEKF-UHFFFAOYSA-N
XLogP4.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-4,5,6,7-tetrahydro-3aH-indole?
The IUPAC name of 2,3-ditert-butyl-4,5,6,7-tetrahydro-3aH-indole (CID 164761855) is 2,3-ditert-butyl-4,5,6,7-tetrahydro-3aH-indole.
What is the SMILES notation for 2,3-ditert-butyl-4,5,6,7-tetrahydro-3aH-indole?
The canonical SMILES for 2,3-ditert-butyl-4,5,6,7-tetrahydro-3aH-indole is CC(C)(C)C1=C(C(C)(C)C)C2CCCCC2=N1.
What is the InChIKey of 2,3-ditert-butyl-4,5,6,7-tetrahydro-3aH-indole?
The InChIKey is SKYIDVHFHZGEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-15(2,3)13-11-9-7-8-10-12(11)17-14(13)16(4,5)6/h11H,7-10H2,1-6H3.
What are the key properties of 2,3-ditert-butyl-4,5,6,7-tetrahydro-3aH-indole?
2,3-ditert-butyl-4,5,6,7-tetrahydro-3aH-indole has a molecular weight of 233.40 g/mol, XLogP of 4.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-4,5,6,7-tetrahydro-3aH-indole is sourced from PubChem (CID 164761855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).