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

C22H22N2O3 — CID 25347255

IUPAC[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone
SMILESCn1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C22H22N2O3/c1-23-14-17(16-5-2-3-6-19(16)23)22(25)24-10-4-7-18(24)15-8-9-20-21(13-15)27-12-11-26-20/h2-3,5-6,8-9,13-14,18H,4,7,10-12H2,1H3/t18-/m0/s1
InChIKeyANUOMXLNJPXVFV-SFHVURJKSA-N
MW362.43 g/mol
LogP3.93
Rot. Bonds2

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

[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone (PubChem CID 25347255) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone
PubChem CID25347255
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone
SMILESCn1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C22H22N2O3/c1-23-14-17(16-5-2-3-6-19(16)23)22(25)24-10-4-7-18(24)15-8-9-20-21(13-15)27-12-11-26-20/h2-3,5-6,8-9,13-14,18H,4,7,10-12H2,1H3/t18-/m0/s1
InChIKeyANUOMXLNJPXVFV-SFHVURJKSA-N
XLogP3.93
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone?
The IUPAC name of [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone (CID 25347255) is [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone.
What is the SMILES notation for [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone?
The canonical SMILES for [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone is Cn1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c2ccccc21.
What is the InChIKey of [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone?
The InChIKey is ANUOMXLNJPXVFV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-23-14-17(16-5-2-3-6-19(16)23)22(25)24-10-4-7-18(24)15-8-9-20-21(13-15)27-12-11-26-20/h2-3,5-6,8-9,13-14,18H,4,7,10-12H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone?
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone has a molecular weight of 362.43 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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]-(1-methylindol-3-yl)methanone is sourced from PubChem (CID 25347255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).