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

C54H57N9O3 — CID 67076253

IUPAC9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
SMILESCc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIInChI=1S/3C18H19N3O/c3*1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3*3-6,9-10,13H,7-8,11H2,1-2H3
InChIKeyITQNWTFQKXDKSZ-UHFFFAOYSA-N
MW880.11 g/mol
LogP9.39
Rot. Bonds6

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

9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one (PubChem CID 67076253) has the molecular formula C54H57N9O3 and a molecular weight of 880.11 g/mol. Its IUPAC name is 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one.

Molecular Properties

Compound Name9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
PubChem CID67076253
Molecular FormulaC54H57N9O3
Molecular Weight880.11 g/mol
Exact Mass879.46
IUPAC Name9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
SMILESCc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIInChI=1S/3C18H19N3O/c3*1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3*3-6,9-10,13H,7-8,11H2,1-2H3
InChIKeyITQNWTFQKXDKSZ-UHFFFAOYSA-N
XLogP9.39
TPSA119.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.11
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The IUPAC name of 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one (CID 67076253) is 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one.
What is the SMILES notation for 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The canonical SMILES for 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one is Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.
What is the InChIKey of 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The InChIKey is ITQNWTFQKXDKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H19N3O/c3*1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3*3-6,9-10,13H,7-8,11H2,1-2H3.
What are the key properties of 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one has a molecular weight of 880.11 g/mol, XLogP of 9.39, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one is sourced from PubChem (CID 67076253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).