[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C21H21NO5 — CID 18192249

IUPAC[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCc2ccccc21
InChIInChI=1S/C21H21NO5/c1-14(20(23)22-10-9-15-5-2-3-6-17(15)22)27-21(24)16-7-8-18-19(13-16)26-12-4-11-25-18/h2-3,5-8,13-14H,4,9-12H2,1H3
InChIKeyIHUKAINYAJZVNQ-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.98
Rot. Bonds3

About [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 18192249) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID18192249
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCc2ccccc21
InChIInChI=1S/C21H21NO5/c1-14(20(23)22-10-9-15-5-2-3-6-17(15)22)27-21(24)16-7-8-18-19(13-16)26-12-4-11-25-18/h2-3,5-8,13-14H,4,9-12H2,1H3
InChIKeyIHUKAINYAJZVNQ-UHFFFAOYSA-N
XLogP2.98
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 2661530
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724588
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 2661473
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 16523585
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7889723
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)pyridine-4-carboxylate
CID 56812902
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 51485336
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 29246718
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558649
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834867
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42898545

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 18192249) is [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is CC(OC(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCc2ccccc21.
What is the InChIKey of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is IHUKAINYAJZVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-14(20(23)22-10-9-15-5-2-3-6-17(15)22)27-21(24)16-7-8-18-19(13-16)26-12-4-11-25-18/h2-3,5-8,13-14H,4,9-12H2,1H3.
What are the key properties of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 18192249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).