1-[6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone

C19H15ClN2O — CID 157444487

IUPAC1-[6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone
SMILES[C-]#[N+]CC(=O)c1ccnc2c1CC(Cc1ccc(Cl)c(C)c1)=C2
InChIInChI=1S/C19H15ClN2O/c1-12-7-13(3-4-17(12)20)8-14-9-16-15(19(23)11-21-2)5-6-22-18(16)10-14/h3-7,10H,8-9,11H2,1H3
InChIKeyFORQMHCBWHAIJO-UHFFFAOYSA-N
MW322.80 g/mol
LogP4.33
Rot. Bonds4

About 1-[6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone

1-[6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone (PubChem CID 157444487) has the molecular formula C19H15ClN2O and a molecular weight of 322.80 g/mol. Its IUPAC name is 1-[6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone.

Molecular Properties

Compound Name1-[6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone
PubChem CID157444487
Molecular FormulaC19H15ClN2O
Molecular Weight322.80 g/mol
Exact Mass322.09
IUPAC Name1-[6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone
SMILES[C-]#[N+]CC(=O)c1ccnc2c1CC(Cc1ccc(Cl)c(C)c1)=C2
InChIInChI=1S/C19H15ClN2O/c1-12-7-13(3-4-17(12)20)8-14-9-16-15(19(23)11-21-2)5-6-22-18(16)10-14/h3-7,10H,8-9,11H2,1H3
InChIKeyFORQMHCBWHAIJO-UHFFFAOYSA-N
XLogP4.33
TPSA34.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone 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

1-[6-[(4-chlorophenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone
CID 159871078
2-hydroxy-1-[6-[(4-methoxyphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]ethanone
CID 152841006
6-[(3-methoxyphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid
CID 146858339
6-[(4-ethylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-[(2-methylphenoxy)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;bis(methyl 6-[(4-methylphenoxy)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate);6-[(2-methylphenoxy)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;tris(6-[(4-methylphenoxy)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid)
CID 158052958
1-(4-chloro-3-methylphenyl)-2-(2-chloropyrimidin-4-yl)ethanone
CID 58377221
1-[(4-chloro-3-methylphenyl)methyl]-3-methylurea
CID 131998616
1-chloro-4-(2-chloroethyl)-2-methylbenzene
CID 95405218
2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977329
3-(4-chloro-3-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 145472611
2-(3,4-dichlorophenyl)-1-(3-methyl-2-pyridinyl)ethanone
CID 62621745
(2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120510685
4-[(4-carbonochloridoylphenyl)methyl]-2-methylbenzoyl chloride
CID 89320746

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone?
The IUPAC name of 1-[6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone (CID 157444487) is 1-[6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone.
What is the SMILES notation for 1-[6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone?
The canonical SMILES for 1-[6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone is [C-]#[N+]CC(=O)c1ccnc2c1CC(Cc1ccc(Cl)c(C)c1)=C2.
What is the InChIKey of 1-[6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone?
The InChIKey is FORQMHCBWHAIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O/c1-12-7-13(3-4-17(12)20)8-14-9-16-15(19(23)11-21-2)5-6-22-18(16)10-14/h3-7,10H,8-9,11H2,1H3.
What are the key properties of 1-[6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone?
1-[6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone has a molecular weight of 322.80 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridin-4-yl]-2-isocyanoethanone is sourced from PubChem (CID 157444487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).