methyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate

C18H18N2O3 — CID 11324349

IUPACmethyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate
SMILESCOC(=O)C1(CCC#N)CCc2c(n(C)c3ccccc23)C1=O
InChIInChI=1S/C18H18N2O3/c1-20-14-7-4-3-6-12(14)13-8-10-18(9-5-11-19,17(22)23-2)16(21)15(13)20/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyNIHGRDYNEBUFCU-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.77
Rot. Bonds3

About methyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate

methyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate (PubChem CID 11324349) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate
PubChem CID11324349
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Namemethyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate
SMILESCOC(=O)C1(CCC#N)CCc2c(n(C)c3ccccc23)C1=O
InChIInChI=1S/C18H18N2O3/c1-20-14-7-4-3-6-12(14)13-8-10-18(9-5-11-19,17(22)23-2)16(21)15(13)20/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyNIHGRDYNEBUFCU-UHFFFAOYSA-N
XLogP2.77
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate 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

methyl (1S,2S)-1-hydroxy-9-methyl-1-phenyl-2-prop-2-ynyl-3,4-dihydrocarbazole-2-carboxylate
CID 23251690
4-methylspiro[1H-cyclopenta[b]indole-2,3'-piperidine]-2',3,6'-trione
CID 139229615
dimethyl 9-methyl-3,4-dihydrocarbazole-1,2-dicarboxylate
CID 18366732
methyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate
CID 18999163
diethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate
CID 15749683
3-(9-methyl-1-phenyl-3,4-dihydrocarbazol-2-yl)propanamide
CID 11472985
methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
CID 10066210
methyl 1-(3-cyanopropyl)indazole-3-carboxylate
CID 68892890
3-[(1R)-1,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl]propanoic acid
CID 129405053
5-(3-methyl-2-oxobenzimidazol-1-yl)pentanenitrile
CID 115576596
methyl 9-methyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate
CID 84613051
methyl 1-[1-(2-hydroxyethyl)benzimidazol-2-yl]cyclopropane-1-carboxylate
CID 79734378

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate?
The IUPAC name of methyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate (CID 11324349) is methyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate.
What is the SMILES notation for methyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate?
The canonical SMILES for methyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate is COC(=O)C1(CCC#N)CCc2c(n(C)c3ccccc23)C1=O.
What is the InChIKey of methyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate?
The InChIKey is NIHGRDYNEBUFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-20-14-7-4-3-6-12(14)13-8-10-18(9-5-11-19,17(22)23-2)16(21)15(13)20/h3-4,6-7H,5,8-10H2,1-2H3.
What are the key properties of methyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate?
methyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate is sourced from PubChem (CID 11324349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).