2-[3-[(2-methoxyethylamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile

C13H16N4O — CID 66413215

IUPAC2-[3-[(2-methoxyethylamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile
SMILESCOCCNCc1cn(CC#N)c2ncccc12
InChIInChI=1S/C13H16N4O/c1-18-8-6-15-9-11-10-17(7-4-14)13-12(11)3-2-5-16-13/h2-3,5,10,15H,6-9H2,1H3
InChIKeyHHHOJGKNCRFLSH-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.30
Rot. Bonds6

About 2-[3-[(2-methoxyethylamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile

2-[3-[(2-methoxyethylamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile (PubChem CID 66413215) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-[3-[(2-methoxyethylamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(2-methoxyethylamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile
PubChem CID66413215
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-[3-[(2-methoxyethylamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile
SMILESCOCCNCc1cn(CC#N)c2ncccc12
InChIInChI=1S/C13H16N4O/c1-18-8-6-15-9-11-10-17(7-4-14)13-12(11)3-2-5-16-13/h2-3,5,10,15H,6-9H2,1H3
InChIKeyHHHOJGKNCRFLSH-UHFFFAOYSA-N
XLogP1.30
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methyl]ethanamine
CID 66412424
N-[[1-(3-ethoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-methoxyethanamine
CID 66412817
3-[3-[(2-methoxyethylamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]propanamide
CID 66413413
2-methoxy-N-[[1-(1,3-thiazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine
CID 66413414
2-methoxy-N-[[1-(thiophen-3-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine
CID 66410865
2-methoxy-N-[[1-(1,2,4-oxadiazol-3-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine
CID 66411252
2-methoxy-N-(quinolin-5-ylmethyl)ethanamine
CID 62543986
N-[[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
CID 66412006
N-[[1-(2-ethylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
CID 66411620
N-[[1-(3-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
CID 66411029
N-[(1-ethylindol-3-yl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843757
(1-but-2-ynylpyrrolo[2,3-b]pyridin-3-yl)methanol
CID 66416644

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methoxyethylamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(2-methoxyethylamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile (CID 66413215) is 2-[3-[(2-methoxyethylamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(2-methoxyethylamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(2-methoxyethylamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile is COCCNCc1cn(CC#N)c2ncccc12.
What is the InChIKey of 2-[3-[(2-methoxyethylamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile?
The InChIKey is HHHOJGKNCRFLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-18-8-6-15-9-11-10-17(7-4-14)13-12(11)3-2-5-16-13/h2-3,5,10,15H,6-9H2,1H3.
What are the key properties of 2-[3-[(2-methoxyethylamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile?
2-[3-[(2-methoxyethylamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile has a molecular weight of 244.30 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methoxyethylamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile is sourced from PubChem (CID 66413215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).