N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-indol-1-ylacetamide

C21H20ClN3O3 — CID 91632322

IUPACN-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-indol-1-ylacetamide
SMILESO=C(Cn1ccc2ccccc21)NCCN1Cc2cc(Cl)ccc2OCC1=O
InChIInChI=1S/C21H20ClN3O3/c22-17-5-6-19-16(11-17)12-25(21(27)14-28-19)10-8-23-20(26)13-24-9-7-15-3-1-2-4-18(15)24/h1-7,9,11H,8,10,12-14H2,(H,23,26)
InChIKeyOPGFOHGDWGHCGE-UHFFFAOYSA-N
MW397.86 g/mol
LogP2.83
Rot. Bonds5

About N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-indol-1-ylacetamide

N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-indol-1-ylacetamide (PubChem CID 91632322) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-indol-1-ylacetamide.

Molecular Properties

Compound NameN-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-indol-1-ylacetamide
PubChem CID91632322
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC NameN-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-indol-1-ylacetamide
SMILESO=C(Cn1ccc2ccccc21)NCCN1Cc2cc(Cl)ccc2OCC1=O
InChIInChI=1S/C21H20ClN3O3/c22-17-5-6-19-16(11-17)12-25(21(27)14-28-19)10-8-23-20(26)13-24-9-7-15-3-1-2-4-18(15)24/h1-7,9,11H,8,10,12-14H2,(H,23,26)
InChIKeyOPGFOHGDWGHCGE-UHFFFAOYSA-N
XLogP2.83
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-({2-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yloxy]-ethyl}-methyl-amino)-ethyl]-imidazolidin-2-one
CID 9802796
Benzyl-[2-(7-chloro-1H-indol-4-yloxy)-ethyl]-amine
CID 9839319
1-[2-({2-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yloxy]-ethyl}-ethyl-amino)-ethyl]-imidazolidin-2-one
CID 10503470
4-((9-chloro-7-(5-fluoro-1H-indol-1-yl)-2,3-dihydrobenzo(f)(1,4)oxazepin-4(5H)-yl)methyl)pyridin-2(1H)-one
CID 56927669
1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 712506
N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-phenoxypropanamide
CID 4047587
Ethyl 2-[2-(4-chlorophenoxy)acetylamino]-3-indol-3-ylpropanoate
CID 4140463
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-(1H-indol-3-yl)-N-methylbutanamide
CID 9438182
3-[1-(4-chlorobenzyl)-1H-indol-3-yl]-N-(2-ethoxybenzyl)propanamide
CID 16019101
2-(4-Chlorophenoxy)-1-[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 45488285
4-[[(3R)-9-chloro-7-(5-fluoroindol-1-yl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one
CID 122180297
N-(1-methylindol-5-yl)-2-(2-methylphenoxy)acetamide
CID 155518161

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-indol-1-ylacetamide?
The IUPAC name of N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-indol-1-ylacetamide (CID 91632322) is N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-indol-1-ylacetamide.
What is the SMILES notation for N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-indol-1-ylacetamide?
The canonical SMILES for N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-indol-1-ylacetamide is O=C(Cn1ccc2ccccc21)NCCN1Cc2cc(Cl)ccc2OCC1=O.
What is the InChIKey of N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-indol-1-ylacetamide?
The InChIKey is OPGFOHGDWGHCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-17-5-6-19-16(11-17)12-25(21(27)14-28-19)10-8-23-20(26)13-24-9-7-15-3-1-2-4-18(15)24/h1-7,9,11H,8,10,12-14H2,(H,23,26).
What are the key properties of N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-indol-1-ylacetamide?
N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-indol-1-ylacetamide has a molecular weight of 397.86 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-indol-1-ylacetamide is sourced from PubChem (CID 91632322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).