4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile

C17H15N3O — CID 114485000

IUPAC4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1cc(CO)c2cccnc21
InChIInChI=1S/C17H15N3O/c1-12-7-13(8-18)4-5-14(12)9-20-10-15(11-21)16-3-2-6-19-17(16)20/h2-7,10,21H,9,11H2,1H3
InChIKeyPLDYQNHTKACNBC-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.76
Rot. Bonds3

About 4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile

4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile (PubChem CID 114485000) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile
PubChem CID114485000
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1cc(CO)c2cccnc21
InChIInChI=1S/C17H15N3O/c1-12-7-13(8-18)4-5-14(12)9-20-10-15(11-21)16-3-2-6-19-17(16)20/h2-7,10,21H,9,11H2,1H3
InChIKeyPLDYQNHTKACNBC-UHFFFAOYSA-N
XLogP2.76
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile
CID 66414300
[1-[(3,4-dimethylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66414898
[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66415678
4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
CID 106717623
[1-[(3-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66416443
3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile
CID 66412370
3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile
CID 66415245
[1-[(2-bromophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66413921
[1-[(2-chlorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66414894
[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66414492
4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile
CID 114484983
(1-but-2-ynylpyrrolo[2,3-b]pyridin-3-yl)methanol
CID 66416644

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile (CID 114485000) is 4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1Cn1cc(CO)c2cccnc21.
What is the InChIKey of 4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile?
The InChIKey is PLDYQNHTKACNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-12-7-13(8-18)4-5-14(12)9-20-10-15(11-21)16-3-2-6-19-17(16)20/h2-7,10,21H,9,11H2,1H3.
What are the key properties of 4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile?
4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile has a molecular weight of 277.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114485000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).