[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone

C21H20N2O3 — CID 41141951

IUPAC[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone
SMILESO=C(c1cc2ccccc2[nH]1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N2O3/c24-21(17-12-14-4-1-2-5-16(14)22-17)23-9-3-6-18(23)15-7-8-19-20(13-15)26-11-10-25-19/h1-2,4-5,7-8,12-13,18,22H,3,6,9-11H2/t18-/m0/s1
InChIKeyNVWHOZFZXXYNLL-SFHVURJKSA-N
MW348.40 g/mol
LogP3.92
Rot. Bonds2

About [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone

[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone (PubChem CID 41141951) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone
PubChem CID41141951
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone
SMILESO=C(c1cc2ccccc2[nH]1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N2O3/c24-21(17-12-14-4-1-2-5-16(14)22-17)23-9-3-6-18(23)15-7-8-19-20(13-15)26-11-10-25-19/h1-2,4-5,7-8,12-13,18,22H,3,6,9-11H2/t18-/m0/s1
InChIKeyNVWHOZFZXXYNLL-SFHVURJKSA-N
XLogP3.92
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4,5-dichloro-1H-pyrrol-2-yl)-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 86915452
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 95639235
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-3-yl)methanone
CID 17421277
(4-chloro-1H-pyrrol-2-yl)-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 18130261
[2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 110107752
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one
CID 25356275
(2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone
CID 90014378
(3,5-dichlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491178
(3-chlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491161
2H-chromen-3-yl-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 9291396
1-[5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
CID 41102801

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone?
The IUPAC name of [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone (CID 41141951) is [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone.
What is the SMILES notation for [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone?
The canonical SMILES for [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone is O=C(c1cc2ccccc2[nH]1)N1CCC[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone?
The InChIKey is NVWHOZFZXXYNLL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-21(17-12-14-4-1-2-5-16(14)22-17)23-9-3-6-18(23)15-7-8-19-20(13-15)26-11-10-25-19/h1-2,4-5,7-8,12-13,18,22H,3,6,9-11H2/t18-/m0/s1.
What are the key properties of [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone?
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone has a molecular weight of 348.40 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone is sourced from PubChem (CID 41141951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).