(1-butyl-7-fluoroindol-3-yl)-(6-fluoro-1-methylbenzimidazol-2-yl)methanone

C21H19F2N3O — CID 162666156

IUPAC(1-butyl-7-fluoroindol-3-yl)-(6-fluoro-1-methylbenzimidazol-2-yl)methanone
SMILESCCCCn1cc(C(=O)c2nc3ccc(F)cc3n2C)c2cccc(F)c21
InChIInChI=1S/C21H19F2N3O/c1-3-4-10-26-12-15(14-6-5-7-16(23)19(14)26)20(27)21-24-17-9-8-13(22)11-18(17)25(21)2/h5-9,11-12H,3-4,10H2,1-2H3
InChIKeyBCXKEPWQDBIUCL-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.84
Rot. Bonds5

About (1-butyl-7-fluoroindol-3-yl)-(6-fluoro-1-methylbenzimidazol-2-yl)methanone

(1-butyl-7-fluoroindol-3-yl)-(6-fluoro-1-methylbenzimidazol-2-yl)methanone (PubChem CID 162666156) has the molecular formula C21H19F2N3O and a molecular weight of 367.40 g/mol. Its IUPAC name is (1-butyl-7-fluoroindol-3-yl)-(6-fluoro-1-methylbenzimidazol-2-yl)methanone.

Molecular Properties

Compound Name(1-butyl-7-fluoroindol-3-yl)-(6-fluoro-1-methylbenzimidazol-2-yl)methanone
PubChem CID162666156
Molecular FormulaC21H19F2N3O
Molecular Weight367.40 g/mol
Exact Mass367.15
IUPAC Name(1-butyl-7-fluoroindol-3-yl)-(6-fluoro-1-methylbenzimidazol-2-yl)methanone
SMILESCCCCn1cc(C(=O)c2nc3ccc(F)cc3n2C)c2cccc(F)c21
InChIInChI=1S/C21H19F2N3O/c1-3-4-10-26-12-15(14-6-5-7-16(23)19(14)26)20(27)21-24-17-9-8-13(22)11-18(17)25(21)2/h5-9,11-12H,3-4,10H2,1-2H3
InChIKeyBCXKEPWQDBIUCL-UHFFFAOYSA-N
XLogP4.84
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.84
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
ABT-491 free base
CID 154087
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
(2-Amino-6-(2,6-Difluoro-Benzoyl)-Imidazo(1,2-a)Pyridin-3-Yl)-Phenyl-Methanone
CID 5289179
Deoxytopsentin
CID 183527

Frequently Asked Questions

What is the IUPAC name of (1-butyl-7-fluoroindol-3-yl)-(6-fluoro-1-methylbenzimidazol-2-yl)methanone?
The IUPAC name of (1-butyl-7-fluoroindol-3-yl)-(6-fluoro-1-methylbenzimidazol-2-yl)methanone (CID 162666156) is (1-butyl-7-fluoroindol-3-yl)-(6-fluoro-1-methylbenzimidazol-2-yl)methanone.
What is the SMILES notation for (1-butyl-7-fluoroindol-3-yl)-(6-fluoro-1-methylbenzimidazol-2-yl)methanone?
The canonical SMILES for (1-butyl-7-fluoroindol-3-yl)-(6-fluoro-1-methylbenzimidazol-2-yl)methanone is CCCCn1cc(C(=O)c2nc3ccc(F)cc3n2C)c2cccc(F)c21.
What is the InChIKey of (1-butyl-7-fluoroindol-3-yl)-(6-fluoro-1-methylbenzimidazol-2-yl)methanone?
The InChIKey is BCXKEPWQDBIUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O/c1-3-4-10-26-12-15(14-6-5-7-16(23)19(14)26)20(27)21-24-17-9-8-13(22)11-18(17)25(21)2/h5-9,11-12H,3-4,10H2,1-2H3.
What are the key properties of (1-butyl-7-fluoroindol-3-yl)-(6-fluoro-1-methylbenzimidazol-2-yl)methanone?
(1-butyl-7-fluoroindol-3-yl)-(6-fluoro-1-methylbenzimidazol-2-yl)methanone has a molecular weight of 367.40 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-7-fluoroindol-3-yl)-(6-fluoro-1-methylbenzimidazol-2-yl)methanone is sourced from PubChem (CID 162666156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).