6-fluoro-7-[6-(methylsulfanylmethyl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

C17H16FN3S — CID 139456237

IUPAC6-fluoro-7-[6-(methylsulfanylmethyl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCSCc1ccc(-c2cc3c(cc2F)nc2n3CCC2)cn1
InChIInChI=1S/C17H16FN3S/c1-22-10-12-5-4-11(9-19-12)13-7-16-15(8-14(13)18)20-17-3-2-6-21(16)17/h4-5,7-9H,2-3,6,10H2,1H3
InChIKeyVBPBUMOOSPPDCT-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.05
Rot. Bonds3

About 6-fluoro-7-[6-(methylsulfanylmethyl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

6-fluoro-7-[6-(methylsulfanylmethyl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 139456237) has the molecular formula C17H16FN3S and a molecular weight of 313.40 g/mol. Its IUPAC name is 6-fluoro-7-[6-(methylsulfanylmethyl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name6-fluoro-7-[6-(methylsulfanylmethyl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID139456237
Molecular FormulaC17H16FN3S
Molecular Weight313.40 g/mol
Exact Mass313.10
IUPAC Name6-fluoro-7-[6-(methylsulfanylmethyl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCSCc1ccc(-c2cc3c(cc2F)nc2n3CCC2)cn1
InChIInChI=1S/C17H16FN3S/c1-22-10-12-5-4-11(9-19-12)13-7-16-15(8-14(13)18)20-17-3-2-6-21(16)17/h4-5,7-9H,2-3,6,10H2,1H3
InChIKeyVBPBUMOOSPPDCT-UHFFFAOYSA-N
XLogP4.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-methylpyridine-2-carboxamide
CID 155131889
tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 144859144
difluoromethoxybenzene;6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 144859161
tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate;1-fluoroethoxybenzene
CID 144859143
6,7-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 695586
4-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]-2-hydroxy-4-methyl-1,3,2λ5-dioxaphosphetane 2-oxide
CID 145054458
3-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]heptan-3-ol
CID 178039165
6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-amine
CID 175752504
6-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 91675309
2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 17434505
2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carbaldehyde
CID 82405915
2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-6-carbaldehyde
CID 82405887

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[6-(methylsulfanylmethyl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of 6-fluoro-7-[6-(methylsulfanylmethyl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 139456237) is 6-fluoro-7-[6-(methylsulfanylmethyl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for 6-fluoro-7-[6-(methylsulfanylmethyl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for 6-fluoro-7-[6-(methylsulfanylmethyl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is CSCc1ccc(-c2cc3c(cc2F)nc2n3CCC2)cn1.
What is the InChIKey of 6-fluoro-7-[6-(methylsulfanylmethyl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is VBPBUMOOSPPDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3S/c1-22-10-12-5-4-11(9-19-12)13-7-16-15(8-14(13)18)20-17-3-2-6-21(16)17/h4-5,7-9H,2-3,6,10H2,1H3.
What are the key properties of 6-fluoro-7-[6-(methylsulfanylmethyl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
6-fluoro-7-[6-(methylsulfanylmethyl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 313.40 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[6-(methylsulfanylmethyl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 139456237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).