9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3,4a,9a-tetrahydro-1H-carbazol-4-one

C18H21N3O — CID 14474436

IUPAC9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3,4a,9a-tetrahydro-1H-carbazol-4-one
SMILESCc1nccn1CC1CCC2C(C1=O)c1ccccc1N2C
InChIInChI=1S/C18H21N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13,16-17H,7-8,11H2,1-2H3
InChIKeyJIMWRSFMRULTNX-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.77
Rot. Bonds2

About 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3,4a,9a-tetrahydro-1H-carbazol-4-one

9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3,4a,9a-tetrahydro-1H-carbazol-4-one (PubChem CID 14474436) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3,4a,9a-tetrahydro-1H-carbazol-4-one.

Molecular Properties

Compound Name9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3,4a,9a-tetrahydro-1H-carbazol-4-one
PubChem CID14474436
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3,4a,9a-tetrahydro-1H-carbazol-4-one
SMILESCc1nccn1CC1CCC2C(C1=O)c1ccccc1N2C
InChIInChI=1S/C18H21N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13,16-17H,7-8,11H2,1-2H3
InChIKeyJIMWRSFMRULTNX-UHFFFAOYSA-N
XLogP2.77
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3,4a,9a-tetrahydro-1H-carbazol-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3,4a,9a-tetrahydro-1H-carbazol-4-one?
The IUPAC name of 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3,4a,9a-tetrahydro-1H-carbazol-4-one (CID 14474436) is 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3,4a,9a-tetrahydro-1H-carbazol-4-one.
What is the SMILES notation for 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3,4a,9a-tetrahydro-1H-carbazol-4-one?
The canonical SMILES for 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3,4a,9a-tetrahydro-1H-carbazol-4-one is Cc1nccn1CC1CCC2C(C1=O)c1ccccc1N2C.
What is the InChIKey of 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3,4a,9a-tetrahydro-1H-carbazol-4-one?
The InChIKey is JIMWRSFMRULTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13,16-17H,7-8,11H2,1-2H3.
What are the key properties of 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3,4a,9a-tetrahydro-1H-carbazol-4-one?
9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3,4a,9a-tetrahydro-1H-carbazol-4-one has a molecular weight of 295.39 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3,4a,9a-tetrahydro-1H-carbazol-4-one is sourced from PubChem (CID 14474436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).