methyl 3-(4,6-dichloroindol-1-yl)-2,2-dimethylpropanoate

C14H15Cl2NO2 — CID 103427749

IUPACmethyl 3-(4,6-dichloroindol-1-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1ccc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C14H15Cl2NO2/c1-14(2,13(18)19-3)8-17-5-4-10-11(16)6-9(15)7-12(10)17/h4-7H,8H2,1-3H3
InChIKeySXHFZFFUMQIEHG-UHFFFAOYSA-N
MW300.19 g/mol
LogP4.15
Rot. Bonds3

About methyl 3-(4,6-dichloroindol-1-yl)-2,2-dimethylpropanoate

methyl 3-(4,6-dichloroindol-1-yl)-2,2-dimethylpropanoate (PubChem CID 103427749) has the molecular formula C14H15Cl2NO2 and a molecular weight of 300.19 g/mol. Its IUPAC name is methyl 3-(4,6-dichloroindol-1-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4,6-dichloroindol-1-yl)-2,2-dimethylpropanoate
PubChem CID103427749
Molecular FormulaC14H15Cl2NO2
Molecular Weight300.19 g/mol
Exact Mass299.05
IUPAC Namemethyl 3-(4,6-dichloroindol-1-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1ccc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C14H15Cl2NO2/c1-14(2,13(18)19-3)8-17-5-4-10-11(16)6-9(15)7-12(10)17/h4-7H,8H2,1-3H3
InChIKeySXHFZFFUMQIEHG-UHFFFAOYSA-N
XLogP4.15
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid
CID 79619823
2-(4,6-dichloroindol-1-yl)-N,N-dimethylacetamide
CID 103428458
methyl 2,2-dimethyl-3-(2-oxo-1-pyridinyl)propanoate
CID 79629550
4-(4,6-dichloroindol-1-yl)-N,N-dimethylbutanamide
CID 103428177
2-(4,6-dichloroindol-1-yl)-N-ethyl-N-methylacetamide
CID 103428284
[6-chloro-1-(2-hydroxy-2-methylpropyl)indol-4-yl]-methoxy-oxoazanium
CID 145428402
methyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate
CID 79623311
2-(4,6-dichloroindol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 103427962
4,6-dichloro-1-(2-methylsulfonylethyl)indole
CID 103428479
6-(4,6-dichloroindol-1-yl)hexanehydrazide
CID 103428130
4,6-dichloro-1-[(4-ethylphenyl)methyl]indole
CID 103428167
4,6-dichloro-1-(2-methylsulfanylethyl)indole
CID 103428339

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,6-dichloroindol-1-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(4,6-dichloroindol-1-yl)-2,2-dimethylpropanoate (CID 103427749) is methyl 3-(4,6-dichloroindol-1-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(4,6-dichloroindol-1-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(4,6-dichloroindol-1-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1ccc2c(Cl)cc(Cl)cc21.
What is the InChIKey of methyl 3-(4,6-dichloroindol-1-yl)-2,2-dimethylpropanoate?
The InChIKey is SXHFZFFUMQIEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO2/c1-14(2,13(18)19-3)8-17-5-4-10-11(16)6-9(15)7-12(10)17/h4-7H,8H2,1-3H3.
What are the key properties of methyl 3-(4,6-dichloroindol-1-yl)-2,2-dimethylpropanoate?
methyl 3-(4,6-dichloroindol-1-yl)-2,2-dimethylpropanoate has a molecular weight of 300.19 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,6-dichloroindol-1-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 103427749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).