1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-indol-3-yl)ethanone

C20H18N2O3 — CID 110746201

IUPAC1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-indol-3-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ccccc13)CCO2
InChIInChI=1S/C20H18N2O3/c1-13(23)14-6-7-19-18(10-14)22(8-9-25-19)20(24)11-15-12-21-17-5-3-2-4-16(15)17/h2-7,10,12,21H,8-9,11H2,1H3
InChIKeyZZJQLPZBAAPWCQ-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.34
Rot. Bonds3

About 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-indol-3-yl)ethanone

1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-indol-3-yl)ethanone (PubChem CID 110746201) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-indol-3-yl)ethanone
PubChem CID110746201
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-indol-3-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ccccc13)CCO2
InChIInChI=1S/C20H18N2O3/c1-13(23)14-6-7-19-18(10-14)22(8-9-25-19)20(24)11-15-12-21-17-5-3-2-4-16(15)17/h2-7,10,12,21H,8-9,11H2,1H3
InChIKeyZZJQLPZBAAPWCQ-UHFFFAOYSA-N
XLogP3.34
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone
CID 91912126
1-[4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 55810311
1-(6-amino-2,3-dihydroindol-1-yl)-2-(1H-indol-3-yl)ethanone
CID 28707109
1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one
CID 110737770
1-[2-(1H-indol-3-yl)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 26769527
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-indol-3-yl)-N-methylacetamide
CID 110752269
2-(1H-indol-3-yl)-1-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 110749663
1-(2,3-dimethylmorpholin-4-yl)-2-(1H-indol-3-yl)ethanone
CID 110744420
1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 55810094
2-(1H-indol-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 47016880
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
2-(1H-indol-3-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073681

Frequently Asked Questions

What is the IUPAC name of 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-indol-3-yl)ethanone?
The IUPAC name of 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-indol-3-yl)ethanone (CID 110746201) is 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-indol-3-yl)ethanone?
The canonical SMILES for 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-indol-3-yl)ethanone is CC(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ccccc13)CCO2.
What is the InChIKey of 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-indol-3-yl)ethanone?
The InChIKey is ZZJQLPZBAAPWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-13(23)14-6-7-19-18(10-14)22(8-9-25-19)20(24)11-15-12-21-17-5-3-2-4-16(15)17/h2-7,10,12,21H,8-9,11H2,1H3.
What are the key properties of 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-indol-3-yl)ethanone?
1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-indol-3-yl)ethanone has a molecular weight of 334.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 110746201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).