1-[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]butan-1-one

C17H19N3O — CID 976899

IUPAC1-[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1cc(-c2nc3ccccc3n2C)n(C)c1
InChIInChI=1S/C17H19N3O/c1-4-7-16(21)12-10-15(19(2)11-12)17-18-13-8-5-6-9-14(13)20(17)3/h5-6,8-11H,4,7H2,1-3H3
InChIKeyAZGRYGCKQLFPEJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.56
Rot. Bonds4

About 1-[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]butan-1-one

1-[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]butan-1-one (PubChem CID 976899) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]butan-1-one
PubChem CID976899
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name1-[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1cc(-c2nc3ccccc3n2C)n(C)c1
InChIInChI=1S/C17H19N3O/c1-4-7-16(21)12-10-15(19(2)11-12)17-18-13-8-5-6-9-14(13)20(17)3/h5-6,8-11H,4,7H2,1-3H3
InChIKeyAZGRYGCKQLFPEJ-UHFFFAOYSA-N
XLogP3.56
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ondansetron
CID 4595
Ramosetron
CID 108000
Ondansetron Hydrochloride
CID 68647
Cilansetron
CID 6918107
Zofran
CID 59774
Ramosetron Hydrochloride
CID 107999
3-(5-Methyl-1H-imidazol-4-yl)-1-(1-methyl-1H-indol-3-yl)-1-propanone
CID 5311136
(R)-Ondansetron
CID 667538
Ondansetron, (3S)-
CID 698135
7-(2-(1H-Imidazol-1-yl)-5-methylimidazo(1,5-b)pyridazin-7-yl)-1-phenyl-1-heptanone
CID 189892
1-Phenylbenzimidazole deriv. 72
CID 5328471
(1-methyl-1H-indol-3-yl)(4,5,6,7-tetrahydro-1H-benzo[d]imidazol-6-yl)methanone
CID 4442

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]butan-1-one?
The IUPAC name of 1-[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]butan-1-one (CID 976899) is 1-[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]butan-1-one?
The canonical SMILES for 1-[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]butan-1-one is CCCC(=O)c1cc(-c2nc3ccccc3n2C)n(C)c1.
What is the InChIKey of 1-[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]butan-1-one?
The InChIKey is AZGRYGCKQLFPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-4-7-16(21)12-10-15(19(2)11-12)17-18-13-8-5-6-9-14(13)20(17)3/h5-6,8-11H,4,7H2,1-3H3.
What are the key properties of 1-[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]butan-1-one?
1-[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]butan-1-one has a molecular weight of 281.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]butan-1-one is sourced from PubChem (CID 976899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).