2-(1,2,4-oxadiazol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine

C12H13N5O — CID 114183344

IUPAC2-(1,2,4-oxadiazol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
SMILESc1cnc2[nH]cc(CNCCc3ncon3)c2c1
InChIInChI=1S/C12H13N5O/c1-2-10-9(7-15-12(10)14-4-1)6-13-5-3-11-16-8-18-17-11/h1-2,4,7-8,13H,3,5-6H2,(H,14,15)
InChIKeyNKXUOOSUUYPANV-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.28
Rot. Bonds5

About 2-(1,2,4-oxadiazol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine

2-(1,2,4-oxadiazol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine (PubChem CID 114183344) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-(1,2,4-oxadiazol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(1,2,4-oxadiazol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
PubChem CID114183344
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name2-(1,2,4-oxadiazol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
SMILESc1cnc2[nH]cc(CNCCc3ncon3)c2c1
InChIInChI=1S/C12H13N5O/c1-2-10-9(7-15-12(10)14-4-1)6-13-5-3-11-16-8-18-17-11/h1-2,4,7-8,13H,3,5-6H2,(H,14,15)
InChIKeyNKXUOOSUUYPANV-UHFFFAOYSA-N
XLogP1.28
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(furan-2-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 66416789
2-(1H-indol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 59506885
2-pyridin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 66416226
N-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183475
2-(cyclopenten-1-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 114153186
N-[(3-chloro-4-pyridinyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106400953
2-(4-methyl-1,3-thiazol-2-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 66414117
N-benzyl-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396500
N-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide
CID 66414096
N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide
CID 114174786
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 12037446
N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 66416266

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-oxadiazol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine?
The IUPAC name of 2-(1,2,4-oxadiazol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine (CID 114183344) is 2-(1,2,4-oxadiazol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(1,2,4-oxadiazol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(1,2,4-oxadiazol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine is c1cnc2[nH]cc(CNCCc3ncon3)c2c1.
What is the InChIKey of 2-(1,2,4-oxadiazol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine?
The InChIKey is NKXUOOSUUYPANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c1-2-10-9(7-15-12(10)14-4-1)6-13-5-3-11-16-8-18-17-11/h1-2,4,7-8,13H,3,5-6H2,(H,14,15).
What are the key properties of 2-(1,2,4-oxadiazol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine?
2-(1,2,4-oxadiazol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine has a molecular weight of 243.27 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-oxadiazol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine is sourced from PubChem (CID 114183344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).