1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone

C28H33N3O3 — CID 60506368

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone
SMILESCc1[nH]c2ccccc2c1C1CCN(CC(=O)N2CCCC2c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C28H33N3O3/c1-19-28(22-5-2-3-6-23(22)29-19)20-10-13-30(14-11-20)18-27(32)31-12-4-7-24(31)21-8-9-25-26(17-21)34-16-15-33-25/h2-3,5-6,8-9,17,20,24,29H,4,7,10-16,18H2,1H3
InChIKeyDWOUQDGRUDHXTI-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.79
Rot. Bonds4

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone (PubChem CID 60506368) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone
PubChem CID60506368
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone
SMILESCc1[nH]c2ccccc2c1C1CCN(CC(=O)N2CCCC2c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C28H33N3O3/c1-19-28(22-5-2-3-6-23(22)29-19)20-10-13-30(14-11-20)18-27(32)31-12-4-7-24(31)21-8-9-25-26(17-21)34-16-15-33-25/h2-3,5-6,8-9,17,20,24,29H,4,7,10-16,18H2,1H3
InChIKeyDWOUQDGRUDHXTI-UHFFFAOYSA-N
XLogP4.79
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 25356663
3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 40723309
N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide
CID 42928010
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 41138074
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41143542
4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17418289
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone
CID 25369883
ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 9346399
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 41105628
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
1-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 9392324

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone (CID 60506368) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone is Cc1[nH]c2ccccc2c1C1CCN(CC(=O)N2CCCC2c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is DWOUQDGRUDHXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-19-28(22-5-2-3-6-23(22)29-19)20-10-13-30(14-11-20)18-27(32)31-12-4-7-24(31)21-8-9-25-26(17-21)34-16-15-33-25/h2-3,5-6,8-9,17,20,24,29H,4,7,10-16,18H2,1H3.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 459.59 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 60506368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).