N-(2-indol-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C20H20N2O3 — CID 71703482

IUPACN-(2-indol-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(NCCn1ccc2ccccc21)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H20N2O3/c23-20(16-6-7-18-19(14-16)25-13-3-12-24-18)21-9-11-22-10-8-15-4-1-2-5-17(15)22/h1-2,4-8,10,14H,3,9,11-13H2,(H,21,23)
InChIKeyCTHOIDZOPQXBNO-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.23
Rot. Bonds4

About N-(2-indol-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-(2-indol-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 71703482) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is N-(2-indol-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-(2-indol-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID71703482
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC NameN-(2-indol-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(NCCn1ccc2ccccc21)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H20N2O3/c23-20(16-6-7-18-19(14-16)25-13-3-12-24-18)21-9-11-22-10-8-15-4-1-2-5-17(15)22/h1-2,4-8,10,14H,3,9,11-13H2,(H,21,23)
InChIKeyCTHOIDZOPQXBNO-UHFFFAOYSA-N
XLogP3.23
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(benzimidazol-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 47069226
N-(2-indol-1-ylethyl)-4-phenylbenzamide
CID 4251768
N-(3-indol-1-ylpropyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49192639
7-chloro-N-(3-indol-1-ylpropyl)-1,3-benzodioxole-5-carboxamide
CID 24554019
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-indol-1-ylpropyl)-3-methylbutanamide
CID 71944254
N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 18114578
3-ethoxy-N-(2-indol-1-ylethyl)benzamide
CID 108726430
2-(2-chlorophenyl)-N-(2-indol-1-ylethyl)-1,3-dioxoisoindole-5-carboxamide
CID 108750516
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-indol-1-ylacetamide
CID 39339095
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-indol-1-ylethyl)benzamide
CID 108726459

Frequently Asked Questions

What is the IUPAC name of N-(2-indol-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-(2-indol-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 71703482) is N-(2-indol-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-(2-indol-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-(2-indol-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(NCCn1ccc2ccccc21)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(2-indol-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is CTHOIDZOPQXBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c23-20(16-6-7-18-19(14-16)25-13-3-12-24-18)21-9-11-22-10-8-15-4-1-2-5-17(15)22/h1-2,4-8,10,14H,3,9,11-13H2,(H,21,23).
What are the key properties of N-(2-indol-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-(2-indol-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 336.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-indol-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 71703482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).