ethyl (2R)-2-[(3S)-7-chloro-3-(nitromethyl)-2-oxo-1H-indol-3-yl]-2-cyanoacetate

C14H12ClN3O5 — CID 135003689

IUPACethyl (2R)-2-[(3S)-7-chloro-3-(nitromethyl)-2-oxo-1H-indol-3-yl]-2-cyanoacetate
SMILESCCOC(=O)[C@@H](C#N)[C@]1(C[N+](=O)[O-])C(=O)Nc2c(Cl)cccc21
InChIInChI=1S/C14H12ClN3O5/c1-2-23-12(19)9(6-16)14(7-18(21)22)8-4-3-5-10(15)11(8)17-13(14)20/h3-5,9H,2,7H2,1H3,(H,17,20)/t9-,14-/m1/s1
InChIKeyKCMXWVXGBKDDMS-YMTOWFKASA-N
MW337.72 g/mol
LogP1.51
Rot. Bonds5

About ethyl (2R)-2-[(3S)-7-chloro-3-(nitromethyl)-2-oxo-1H-indol-3-yl]-2-cyanoacetate

ethyl (2R)-2-[(3S)-7-chloro-3-(nitromethyl)-2-oxo-1H-indol-3-yl]-2-cyanoacetate (PubChem CID 135003689) has the molecular formula C14H12ClN3O5 and a molecular weight of 337.72 g/mol. Its IUPAC name is ethyl (2R)-2-[(3S)-7-chloro-3-(nitromethyl)-2-oxo-1H-indol-3-yl]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl (2R)-2-[(3S)-7-chloro-3-(nitromethyl)-2-oxo-1H-indol-3-yl]-2-cyanoacetate
PubChem CID135003689
Molecular FormulaC14H12ClN3O5
Molecular Weight337.72 g/mol
Exact Mass337.05
IUPAC Nameethyl (2R)-2-[(3S)-7-chloro-3-(nitromethyl)-2-oxo-1H-indol-3-yl]-2-cyanoacetate
SMILESCCOC(=O)[C@@H](C#N)[C@]1(C[N+](=O)[O-])C(=O)Nc2c(Cl)cccc21
InChIInChI=1S/C14H12ClN3O5/c1-2-23-12(19)9(6-16)14(7-18(21)22)8-4-3-5-10(15)11(8)17-13(14)20/h3-5,9H,2,7H2,1H3,(H,17,20)/t9-,14-/m1/s1
InChIKeyKCMXWVXGBKDDMS-YMTOWFKASA-N
XLogP1.51
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.72
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
CID 129405938
tert-butyl N-[(3S)-7-chloro-3-(1-nitroethyl)-2-oxo-1H-indol-3-yl]carbamate
CID 134950500
2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid
CID 10042089
ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate
CID 1380820
ethyl 2-cyano-2-(2,3-dichlorophenyl)acetate
CID 19705040
ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
CID 113428002
ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate
CID 134821921
2-[(7-chloro-3-methyl-2-oxo-1H-indol-3-yl)methyl]benzonitrile
CID 126473107
ethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate
CID 132529914
7-chloro-3-methyl-3-propan-2-yl-1H-indol-2-one
CID 106702198
diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate
CID 62393511
ethyl 2-(2,6-dichlorophenoxy)propanoate
CID 13177850

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(3S)-7-chloro-3-(nitromethyl)-2-oxo-1H-indol-3-yl]-2-cyanoacetate?
The IUPAC name of ethyl (2R)-2-[(3S)-7-chloro-3-(nitromethyl)-2-oxo-1H-indol-3-yl]-2-cyanoacetate (CID 135003689) is ethyl (2R)-2-[(3S)-7-chloro-3-(nitromethyl)-2-oxo-1H-indol-3-yl]-2-cyanoacetate.
What is the SMILES notation for ethyl (2R)-2-[(3S)-7-chloro-3-(nitromethyl)-2-oxo-1H-indol-3-yl]-2-cyanoacetate?
The canonical SMILES for ethyl (2R)-2-[(3S)-7-chloro-3-(nitromethyl)-2-oxo-1H-indol-3-yl]-2-cyanoacetate is CCOC(=O)[C@@H](C#N)[C@]1(C[N+](=O)[O-])C(=O)Nc2c(Cl)cccc21.
What is the InChIKey of ethyl (2R)-2-[(3S)-7-chloro-3-(nitromethyl)-2-oxo-1H-indol-3-yl]-2-cyanoacetate?
The InChIKey is KCMXWVXGBKDDMS-YMTOWFKASA-N. The full InChI is InChI=1S/C14H12ClN3O5/c1-2-23-12(19)9(6-16)14(7-18(21)22)8-4-3-5-10(15)11(8)17-13(14)20/h3-5,9H,2,7H2,1H3,(H,17,20)/t9-,14-/m1/s1.
What are the key properties of ethyl (2R)-2-[(3S)-7-chloro-3-(nitromethyl)-2-oxo-1H-indol-3-yl]-2-cyanoacetate?
ethyl (2R)-2-[(3S)-7-chloro-3-(nitromethyl)-2-oxo-1H-indol-3-yl]-2-cyanoacetate has a molecular weight of 337.72 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(3S)-7-chloro-3-(nitromethyl)-2-oxo-1H-indol-3-yl]-2-cyanoacetate is sourced from PubChem (CID 135003689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).