7-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-fluoro-1H-indole

C21H21FN2O2 — CID 167017510

IUPAC7-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-fluoro-1H-indole
SMILESFc1cc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)c2[nH]ccc2c1
InChIInChI=1S/C21H21FN2O2/c22-17-10-15-5-6-23-21(15)16(11-17)13-24-7-1-2-18(24)14-3-4-19-20(12-14)26-9-8-25-19/h3-6,10-12,18,23H,1-2,7-9,13H2/t18-/m0/s1
InChIKeyGFOUNKKJLQKNSR-SFHVURJKSA-N
MW352.41 g/mol
LogP4.42
Rot. Bonds3

About 7-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-fluoro-1H-indole

7-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-fluoro-1H-indole (PubChem CID 167017510) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 7-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-fluoro-1H-indole.

Molecular Properties

Compound Name7-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-fluoro-1H-indole
PubChem CID167017510
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name7-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-fluoro-1H-indole
SMILESFc1cc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)c2[nH]ccc2c1
InChIInChI=1S/C21H21FN2O2/c22-17-10-15-5-6-23-21(15)16(11-17)13-24-7-1-2-18(24)14-3-4-19-20(12-14)26-9-8-25-19/h3-6,10-12,18,23H,1-2,7-9,13H2/t18-/m0/s1
InChIKeyGFOUNKKJLQKNSR-SFHVURJKSA-N
XLogP4.42
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 41137505
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 43013095
2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-fluorophenyl]pyridine
CID 146419408
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 39996995
4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 9435003
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile
CID 47014860
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 41037512
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 9453226
2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine
CID 146419415
2-[3-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine
CID 146419423
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 146419289
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 124741942

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-fluoro-1H-indole?
The IUPAC name of 7-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-fluoro-1H-indole (CID 167017510) is 7-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-fluoro-1H-indole.
What is the SMILES notation for 7-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-fluoro-1H-indole?
The canonical SMILES for 7-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-fluoro-1H-indole is Fc1cc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)c2[nH]ccc2c1.
What is the InChIKey of 7-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-fluoro-1H-indole?
The InChIKey is GFOUNKKJLQKNSR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21FN2O2/c22-17-10-15-5-6-23-21(15)16(11-17)13-24-7-1-2-18(24)14-3-4-19-20(12-14)26-9-8-25-19/h3-6,10-12,18,23H,1-2,7-9,13H2/t18-/m0/s1.
What are the key properties of 7-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-fluoro-1H-indole?
7-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-fluoro-1H-indole has a molecular weight of 352.41 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-fluoro-1H-indole is sourced from PubChem (CID 167017510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).