2,5-ditert-butyl-3aH-pyrrolo[3,2-b]pyridine

C15H22N2 — CID 59591438

IUPAC2,5-ditert-butyl-3aH-pyrrolo[3,2-b]pyridine
SMILESCC(C)(C)C1=CC2N=C(C(C)(C)C)C=CC2=N1
InChIInChI=1S/C15H22N2/c1-14(2,3)12-8-7-10-11(17-12)9-13(16-10)15(4,5)6/h7-9,11H,1-6H3
InChIKeyISIIGPARJZJXRJ-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.80
Rot. Bonds

About 2,5-ditert-butyl-3aH-pyrrolo[3,2-b]pyridine

2,5-ditert-butyl-3aH-pyrrolo[3,2-b]pyridine (PubChem CID 59591438) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2,5-ditert-butyl-3aH-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name2,5-ditert-butyl-3aH-pyrrolo[3,2-b]pyridine
PubChem CID59591438
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name2,5-ditert-butyl-3aH-pyrrolo[3,2-b]pyridine
SMILESCC(C)(C)C1=CC2N=C(C(C)(C)C)C=CC2=N1
InChIInChI=1S/C15H22N2/c1-14(2,3)12-8-7-10-11(17-12)9-13(16-10)15(4,5)6/h7-9,11H,1-6H3
InChIKeyISIIGPARJZJXRJ-UHFFFAOYSA-N
XLogP3.80
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-ditert-butyl-2H-pyrrole
CID 22374998
2-tert-butyl-7aH-pyrrolo[3,2-b]pyridine
CID 59457874
2,5-diethyl-3aH-pyrrolo[3,2-b]pyridine
CID 89014932
5-tert-butyl-3aH-pyrrolo[3,2-b]pyridine
CID 134271414
5-tert-butyl-2H-pyrrolo[3,2-b]pyridine
CID 161132818
5-propan-2-yl-3aH-pyrrolo[3,2-b]pyridine
CID 177123201
4-tert-butyl-2H-pyrrolo[3,2-c]pyridine
CID 167632779

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-3aH-pyrrolo[3,2-b]pyridine?
The IUPAC name of 2,5-ditert-butyl-3aH-pyrrolo[3,2-b]pyridine (CID 59591438) is 2,5-ditert-butyl-3aH-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 2,5-ditert-butyl-3aH-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 2,5-ditert-butyl-3aH-pyrrolo[3,2-b]pyridine is CC(C)(C)C1=CC2N=C(C(C)(C)C)C=CC2=N1.
What is the InChIKey of 2,5-ditert-butyl-3aH-pyrrolo[3,2-b]pyridine?
The InChIKey is ISIIGPARJZJXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-14(2,3)12-8-7-10-11(17-12)9-13(16-10)15(4,5)6/h7-9,11H,1-6H3.
What are the key properties of 2,5-ditert-butyl-3aH-pyrrolo[3,2-b]pyridine?
2,5-ditert-butyl-3aH-pyrrolo[3,2-b]pyridine has a molecular weight of 230.35 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-3aH-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 59591438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).