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

C36H39ClN6O2 — CID 160789760

IUPACbis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride
SMILESCc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl
InChIInChI=1S/2C18H19N3O.ClH/c2*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;/h2*3-6,9-10,13H,7-8,11H2,1-2H3;1H
InChIKeyBXVMRRHNAMJPJG-UHFFFAOYSA-N
MW623.20 g/mol
LogP6.68
Rot. Bonds4

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

bis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride (PubChem CID 160789760) has the molecular formula C36H39ClN6O2 and a molecular weight of 623.20 g/mol. Its IUPAC name is bis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride.

Molecular Properties

Compound Namebis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride
PubChem CID160789760
Molecular FormulaC36H39ClN6O2
Molecular Weight623.20 g/mol
Exact Mass622.28
IUPAC Namebis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride
SMILESCc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl
InChIInChI=1S/2C18H19N3O.ClH/c2*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;/h2*3-6,9-10,13H,7-8,11H2,1-2H3;1H
InChIKeyBXVMRRHNAMJPJG-UHFFFAOYSA-N
XLogP6.68
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.20
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethane;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 142101652
3-[(2-methylimidazol-1-yl)methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one;hydrochloride
CID 71751335
(Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 70085150
4-methyl-2-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrocyclopenta[b]indol-1-one
CID 23043793
calcium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 69305514
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 68985032
1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride
CID 174797533
(3S)-7-hydroxy-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 91667635
8-hydroxy-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 19734439
[(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate
CID 91058847
but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 70081336
3-[[4,5-dideuterio-2-(trideuteriomethyl)imidazol-1-yl]methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one
CID 76973792

Frequently Asked Questions

What is the IUPAC name of bis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride?
The IUPAC name of bis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride (CID 160789760) is bis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride.
What is the SMILES notation for bis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride?
The canonical SMILES for bis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride is Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl.
What is the InChIKey of bis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride?
The InChIKey is BXVMRRHNAMJPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H19N3O.ClH/c2*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;/h2*3-6,9-10,13H,7-8,11H2,1-2H3;1H.
What are the key properties of bis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride?
bis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride has a molecular weight of 623.20 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride is sourced from PubChem (CID 160789760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).