(5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyloxidanium

C12H17N2O+ — CID 148946012

IUPAC(5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyloxidanium
SMILESCC(C)(C)c1cnc2[nH]cc(C[OH2+])c2c1
InChIInChI=1S/C12H16N2O/c1-12(2,3)9-4-10-8(7-15)5-13-11(10)14-6-9/h4-6,15H,7H2,1-3H3,(H,13,14)/p+1
InChIKeyPOYJIQUHNIKEGW-UHFFFAOYSA-O
MW205.28 g/mol
LogP2.09
Rot. Bonds1

About (5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyloxidanium

(5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyloxidanium (PubChem CID 148946012) has the molecular formula C12H17N2O+ and a molecular weight of 205.28 g/mol. Its IUPAC name is (5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyloxidanium.

Molecular Properties

Compound Name(5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyloxidanium
PubChem CID148946012
Molecular FormulaC12H17N2O+
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name(5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyloxidanium
SMILESCC(C)(C)c1cnc2[nH]cc(C[OH2+])c2c1
InChIInChI=1S/C12H16N2O/c1-12(2,3)9-4-10-8(7-15)5-13-11(10)14-6-9/h4-6,15H,7H2,1-3H3,(H,13,14)/p+1
InChIKeyPOYJIQUHNIKEGW-UHFFFAOYSA-O
XLogP2.09
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyloxidanium?
The IUPAC name of (5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyloxidanium (CID 148946012) is (5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyloxidanium.
What is the SMILES notation for (5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyloxidanium?
The canonical SMILES for (5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyloxidanium is CC(C)(C)c1cnc2[nH]cc(C[OH2+])c2c1.
What is the InChIKey of (5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyloxidanium?
The InChIKey is POYJIQUHNIKEGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N2O/c1-12(2,3)9-4-10-8(7-15)5-13-11(10)14-6-9/h4-6,15H,7H2,1-3H3,(H,13,14)/p+1.
What are the key properties of (5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyloxidanium?
(5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyloxidanium has a molecular weight of 205.28 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyloxidanium is sourced from PubChem (CID 148946012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).