3-tert-butyl-2-methyl-3aH-pyrrolo[3,2-b]pyridine

C12H16N2 — CID 167604945

IUPAC3-tert-butyl-2-methyl-3aH-pyrrolo[3,2-b]pyridine
SMILESCC1=C(C(C)(C)C)C2N=CC=CC2=N1
InChIInChI=1S/C12H16N2/c1-8-10(12(2,3)4)11-9(14-8)6-5-7-13-11/h5-7,11H,1-4H3
InChIKeyWWQYKJDJEJACDU-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.77
Rot. Bonds

About 3-tert-butyl-2-methyl-3aH-pyrrolo[3,2-b]pyridine

3-tert-butyl-2-methyl-3aH-pyrrolo[3,2-b]pyridine (PubChem CID 167604945) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-tert-butyl-2-methyl-3aH-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name3-tert-butyl-2-methyl-3aH-pyrrolo[3,2-b]pyridine
PubChem CID167604945
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name3-tert-butyl-2-methyl-3aH-pyrrolo[3,2-b]pyridine
SMILESCC1=C(C(C)(C)C)C2N=CC=CC2=N1
InChIInChI=1S/C12H16N2/c1-8-10(12(2,3)4)11-9(14-8)6-5-7-13-11/h5-7,11H,1-4H3
InChIKeyWWQYKJDJEJACDU-UHFFFAOYSA-N
XLogP2.77
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-7aH-pyrrolo[3,2-b]pyridine
CID 59457874
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CID 123175766
2,3,3-Trimethyl-5a,9a-dihydropyrrolo[3,2-h]quinoline
CID 155791370
3-tert-butyl-3aH-pyrazolo[4,3-b]pyridine
CID 161947681
N-[3-tert-butyl-5-[(Z)-prop-1-enyl]-4H-pyrazol-4-yl]methanimine
CID 166753459
5,6-ditert-butyl-4aH-pyrrolo[1,2-b]pyridazin-8-ium
CID 167350353
2,3-ditert-butyl-2H-pyrrole
CID 168084419
7-tert-butyl-2H-pyrrolo[3,2-b]pyridine
CID 158512302
7-tert-butyl-2H-pyrrolo[3,2-c]pyridine
CID 158512304

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-methyl-3aH-pyrrolo[3,2-b]pyridine?
The IUPAC name of 3-tert-butyl-2-methyl-3aH-pyrrolo[3,2-b]pyridine (CID 167604945) is 3-tert-butyl-2-methyl-3aH-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 3-tert-butyl-2-methyl-3aH-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 3-tert-butyl-2-methyl-3aH-pyrrolo[3,2-b]pyridine is CC1=C(C(C)(C)C)C2N=CC=CC2=N1.
What is the InChIKey of 3-tert-butyl-2-methyl-3aH-pyrrolo[3,2-b]pyridine?
The InChIKey is WWQYKJDJEJACDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-8-10(12(2,3)4)11-9(14-8)6-5-7-13-11/h5-7,11H,1-4H3.
What are the key properties of 3-tert-butyl-2-methyl-3aH-pyrrolo[3,2-b]pyridine?
3-tert-butyl-2-methyl-3aH-pyrrolo[3,2-b]pyridine has a molecular weight of 188.27 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-methyl-3aH-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 167604945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).