methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate

C17H19N3O2 — CID 58826604

IUPACmethyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate
SMILES[C-]#[N+]c1ccc2c(C3CCCCC3)cn(CC(=O)OC)c2n1
InChIInChI=1S/C17H19N3O2/c1-18-15-9-8-13-14(12-6-4-3-5-7-12)10-20(17(13)19-15)11-16(21)22-2/h8-10,12H,3-7,11H2,2H3
InChIKeyIINWMZAVBSOLPU-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.81
Rot. Bonds3

About methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate

methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate (PubChem CID 58826604) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate
PubChem CID58826604
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Namemethyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate
SMILES[C-]#[N+]c1ccc2c(C3CCCCC3)cn(CC(=O)OC)c2n1
InChIInChI=1S/C17H19N3O2/c1-18-15-9-8-13-14(12-6-4-3-5-7-12)10-20(17(13)19-15)11-16(21)22-2/h8-10,12H,3-7,11H2,2H3
InChIKeyIINWMZAVBSOLPU-UHFFFAOYSA-N
XLogP3.81
TPSA48.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate 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

Ethyl 2-(4,5-diphenyl-2-pyridin-3-ylimidazol-1-yl)acetate
CID 2817092
N-(acetyloxy)-N-[(E)-(1-methyl-2-morpholino-1H-indol-3-yl)methylidene]amine
CID 9638070
Ethyl 2-[4-(benzylamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]acetate
CID 44531070
1-Hydroxy-6-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-phenylpyridin-2-one
CID 71461181
US9796708, Example 789
CID 118897364
1-Boc-7-azaindole
CID 21481082
1-Boc-3-((Dimethylamino)methyl)-7-azaindole
CID 49758972
1-(4-Isopropyl-phenyl)-4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine
CID 10801589
[(2S,6R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-benzylmorpholin-2-yl]methyl acetate
CID 46948532
4-[(4-Imidazo[1,2-a]pyridin-6-ylphenyl)methyl]morpholine
CID 49791167
(E)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 23023655
[6-Fluoro-2-(3-fluoro-phenyl)-imidazo[1,2-a]pyridin-3-ylamino]-acetic acid methyl ester
CID 74763779

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate?
The IUPAC name of methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate (CID 58826604) is methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate?
The canonical SMILES for methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate is [C-]#[N+]c1ccc2c(C3CCCCC3)cn(CC(=O)OC)c2n1.
What is the InChIKey of methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate?
The InChIKey is IINWMZAVBSOLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-18-15-9-8-13-14(12-6-4-3-5-7-12)10-20(17(13)19-15)11-16(21)22-2/h8-10,12H,3-7,11H2,2H3.
What are the key properties of methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate?
methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate has a molecular weight of 297.36 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyclohexyl-6-isocyanopyrrolo[2,3-b]pyridin-1-yl)acetate is sourced from PubChem (CID 58826604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).