methyl 1-[2-(2-chloro-4,6-dimethylphenoxy)acetyl]-2-methylindole-3-carboxylate

C21H20ClNO4 — CID 99967190

IUPACmethyl 1-[2-(2-chloro-4,6-dimethylphenoxy)acetyl]-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C(=O)COc2c(C)cc(C)cc2Cl)c2ccccc12
InChIInChI=1S/C21H20ClNO4/c1-12-9-13(2)20(16(22)10-12)27-11-18(24)23-14(3)19(21(25)26-4)15-7-5-6-8-17(15)23/h5-10H,11H2,1-4H3
InChIKeyOLZIOOCKMKKZNN-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.73
Rot. Bonds4

About methyl 1-[2-(2-chloro-4,6-dimethylphenoxy)acetyl]-2-methylindole-3-carboxylate

methyl 1-[2-(2-chloro-4,6-dimethylphenoxy)acetyl]-2-methylindole-3-carboxylate (PubChem CID 99967190) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is methyl 1-[2-(2-chloro-4,6-dimethylphenoxy)acetyl]-2-methylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-chloro-4,6-dimethylphenoxy)acetyl]-2-methylindole-3-carboxylate
PubChem CID99967190
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Namemethyl 1-[2-(2-chloro-4,6-dimethylphenoxy)acetyl]-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C(=O)COc2c(C)cc(C)cc2Cl)c2ccccc12
InChIInChI=1S/C21H20ClNO4/c1-12-9-13(2)20(16(22)10-12)27-11-18(24)23-14(3)19(21(25)26-4)15-7-5-6-8-17(15)23/h5-10H,11H2,1-4H3
InChIKeyOLZIOOCKMKKZNN-UHFFFAOYSA-N
XLogP4.73
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylate
CID 99968904
1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylic acid
CID 99968705
2-methyl-1-[2-(2-methylphenoxy)acetyl]indole-3-carboxamide
CID 99965412
methyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate
CID 91690839
1-[2-(2-fluorophenoxy)acetyl]-2-methylindole-3-carboxamide
CID 99965963
ethyl 2-methyl-1-(4-oxopentanoyl)indole-3-carboxylate
CID 46243178
methyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate
CID 91690783
2-(2-chloro-4,6-dimethylphenoxy)-N-(2-ethoxyphenyl)acetamide
CID 23790866
2-methyl-1-[2-(4-nitrophenoxy)acetyl]indole-3-carbohydrazide
CID 99971144
2-chloro-N-[3-[[2-(2-chloro-4,6-dimethylphenoxy)acetyl]amino]phenyl]benzamide
CID 3877756
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde
CID 99966920
methyl 1-[5-(2,4-dibromophenyl)furan-2-carbonyl]-2-methylindole-3-carboxylate
CID 100817377

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-chloro-4,6-dimethylphenoxy)acetyl]-2-methylindole-3-carboxylate?
The IUPAC name of methyl 1-[2-(2-chloro-4,6-dimethylphenoxy)acetyl]-2-methylindole-3-carboxylate (CID 99967190) is methyl 1-[2-(2-chloro-4,6-dimethylphenoxy)acetyl]-2-methylindole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-chloro-4,6-dimethylphenoxy)acetyl]-2-methylindole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2-chloro-4,6-dimethylphenoxy)acetyl]-2-methylindole-3-carboxylate is COC(=O)c1c(C)n(C(=O)COc2c(C)cc(C)cc2Cl)c2ccccc12.
What is the InChIKey of methyl 1-[2-(2-chloro-4,6-dimethylphenoxy)acetyl]-2-methylindole-3-carboxylate?
The InChIKey is OLZIOOCKMKKZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-12-9-13(2)20(16(22)10-12)27-11-18(24)23-14(3)19(21(25)26-4)15-7-5-6-8-17(15)23/h5-10H,11H2,1-4H3.
What are the key properties of methyl 1-[2-(2-chloro-4,6-dimethylphenoxy)acetyl]-2-methylindole-3-carboxylate?
methyl 1-[2-(2-chloro-4,6-dimethylphenoxy)acetyl]-2-methylindole-3-carboxylate has a molecular weight of 385.85 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-chloro-4,6-dimethylphenoxy)acetyl]-2-methylindole-3-carboxylate is sourced from PubChem (CID 99967190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).