ethyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-nitroindol-1-yl]acetate;ethyl 2-(2-methyl-4-nitroindol-1-yl)acetate

C32H31ClN4O8S — CID 161232032

IUPACethyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-nitroindol-1-yl]acetate;ethyl 2-(2-methyl-4-nitroindol-1-yl)acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(Cl)cc2)c2c([N+](=O)[O-])cccc21.CCOC(=O)Cn1c(C)cc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C19H17ClN2O4S.C13H14N2O4/c1-3-26-17(23)11-21-12(2)19(27-14-9-7-13(20)8-10-14)18-15(21)5-4-6-16(18)22(24)25;1-3-19-13(16)8-14-9(2)7-10-11(14)5-4-6-12(10)15(17)18/h4-10H,3,11H2,1-2H3;4-7H,3,8H2,1-2H3
InChIKeyUYWLGJOVJDYGCU-UHFFFAOYSA-N
MW667.14 g/mol
LogP7.65
Rot. Bonds10

About ethyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-nitroindol-1-yl]acetate;ethyl 2-(2-methyl-4-nitroindol-1-yl)acetate

ethyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-nitroindol-1-yl]acetate;ethyl 2-(2-methyl-4-nitroindol-1-yl)acetate (PubChem CID 161232032) has the molecular formula C32H31ClN4O8S and a molecular weight of 667.14 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-nitroindol-1-yl]acetate;ethyl 2-(2-methyl-4-nitroindol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-nitroindol-1-yl]acetate;ethyl 2-(2-methyl-4-nitroindol-1-yl)acetate
PubChem CID161232032
Molecular FormulaC32H31ClN4O8S
Molecular Weight667.14 g/mol
Exact Mass666.16
IUPAC Nameethyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-nitroindol-1-yl]acetate;ethyl 2-(2-methyl-4-nitroindol-1-yl)acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(Cl)cc2)c2c([N+](=O)[O-])cccc21.CCOC(=O)Cn1c(C)cc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C19H17ClN2O4S.C13H14N2O4/c1-3-26-17(23)11-21-12(2)19(27-14-9-7-13(20)8-10-14)18-15(21)5-4-6-16(18)22(24)25;1-3-19-13(16)8-14-9(2)7-10-11(14)5-4-6-12(10)15(17)18/h4-10H,3,11H2,1-2H3;4-7H,3,8H2,1-2H3
InChIKeyUYWLGJOVJDYGCU-UHFFFAOYSA-N
XLogP7.65
TPSA148.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.14
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate
CID 141261636
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CID 54064790
ethyl 2-(3-bromo-4-nitroindazol-1-yl)acetate
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2-(4-chlorophenyl)sulfanyl-3-nitrophenol
CID 91875640
2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
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2-[6-chloro-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
CID 10090285
ethyl 2-[2,5-dimethyl-3-(8-nitroquinolin-4-yl)indol-1-yl]acetate
CID 86600927
ethyl 4-nitro-3-oxo-2H-indazole-1-carboxylate
CID 19805529
2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid
CID 57426202
[4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate
CID 69285765
ethyl 2-[3-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate
CID 21381775
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CID 91875646

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-nitroindol-1-yl]acetate;ethyl 2-(2-methyl-4-nitroindol-1-yl)acetate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-nitroindol-1-yl]acetate;ethyl 2-(2-methyl-4-nitroindol-1-yl)acetate (CID 161232032) is ethyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-nitroindol-1-yl]acetate;ethyl 2-(2-methyl-4-nitroindol-1-yl)acetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-nitroindol-1-yl]acetate;ethyl 2-(2-methyl-4-nitroindol-1-yl)acetate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-nitroindol-1-yl]acetate;ethyl 2-(2-methyl-4-nitroindol-1-yl)acetate is CCOC(=O)Cn1c(C)c(Sc2ccc(Cl)cc2)c2c([N+](=O)[O-])cccc21.CCOC(=O)Cn1c(C)cc2c([N+](=O)[O-])cccc21.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-nitroindol-1-yl]acetate;ethyl 2-(2-methyl-4-nitroindol-1-yl)acetate?
The InChIKey is UYWLGJOVJDYGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S.C13H14N2O4/c1-3-26-17(23)11-21-12(2)19(27-14-9-7-13(20)8-10-14)18-15(21)5-4-6-16(18)22(24)25;1-3-19-13(16)8-14-9(2)7-10-11(14)5-4-6-12(10)15(17)18/h4-10H,3,11H2,1-2H3;4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-nitroindol-1-yl]acetate;ethyl 2-(2-methyl-4-nitroindol-1-yl)acetate?
ethyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-nitroindol-1-yl]acetate;ethyl 2-(2-methyl-4-nitroindol-1-yl)acetate has a molecular weight of 667.14 g/mol, XLogP of 7.65, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-nitroindol-1-yl]acetate;ethyl 2-(2-methyl-4-nitroindol-1-yl)acetate is sourced from PubChem (CID 161232032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).