6-chloro-4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]-1,4-benzoxazin-3-one

C20H17ClN2O3 — CID 5306172

IUPAC6-chloro-4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1c(C(=O)CN2C(=O)COc3ccc(Cl)cc32)c2ccccc2n1C
InChIInChI=1S/C20H17ClN2O3/c1-12-20(14-5-3-4-6-15(14)22(12)2)17(24)10-23-16-9-13(21)7-8-18(16)26-11-19(23)25/h3-9H,10-11H2,1-2H3
InChIKeyRERGLBXXLALFLT-UHFFFAOYSA-N
MW368.82 g/mol
LogP3.75
Rot. Bonds3

About 6-chloro-4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]-1,4-benzoxazin-3-one

6-chloro-4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 5306172) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is 6-chloro-4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID5306172
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name6-chloro-4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1c(C(=O)CN2C(=O)COc3ccc(Cl)cc32)c2ccccc2n1C
InChIInChI=1S/C20H17ClN2O3/c1-12-20(14-5-3-4-6-15(14)22(12)2)17(24)10-23-16-9-13(21)7-8-18(16)26-11-19(23)25/h3-9H,10-11H2,1-2H3
InChIKeyRERGLBXXLALFLT-UHFFFAOYSA-N
XLogP3.75
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Chloro-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-methoxyphenyl)methanone
CID 9978225
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CID 10625004
1-[2-[(4-Chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 10672357
2-(4-Chloro-3-methylphenoxy)-1-(1-ethyl-2-phenylindol-3-yl)ethanone
CID 2522463
{1-[2-(4-chlorophenoxy)ethyl]-1H-indol-3-yl}(cyclohexyl)methanone
CID 3463361
N-(5-chloro-2-methoxyphenyl)-N-ethyl-4-methylfuro[3,2-c]quinoline-2-carboxamide
CID 16194124
[4-(5-Chloro-2-methoxyphenyl)piperazin-1-yl]-[4-(2-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]methanone
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4-chloro-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-pyrrolo[3,4-c]quinolin-1-one
CID 72198558
4-chloro-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3H-pyrrolo[3,4-c]quinolin-1-one
CID 72198756
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylquinoline-8-carboxamide
CID 9468037
1-(1,2-dimethyl-1H-indol-3-yl)-2-(4-(2-methoxyphenyl)piperazin-1-yl)ethanone
CID 658705
N-(5-Chloro-2-methoxyphenyl)-2-cyclopentyl-9-methyl-1-oxo-1H,2H,9H-pyrido[3,4-B]indole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]-1,4-benzoxazin-3-one (CID 5306172) is 6-chloro-4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]-1,4-benzoxazin-3-one is Cc1c(C(=O)CN2C(=O)COc3ccc(Cl)cc32)c2ccccc2n1C.
What is the InChIKey of 6-chloro-4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is RERGLBXXLALFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-12-20(14-5-3-4-6-15(14)22(12)2)17(24)10-23-16-9-13(21)7-8-18(16)26-11-19(23)25/h3-9H,10-11H2,1-2H3.
What are the key properties of 6-chloro-4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
6-chloro-4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 368.82 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 5306172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).