methyl (3Z)-3-[(3R,4R)-3-ethyl-4-(2-fluorophenyl)-5-nitropentan-2-ylidene]-2-oxoindole-1-carboxylate

C23H23FN2O5 — CID 122228693

IUPACmethyl (3Z)-3-[(3R,4R)-3-ethyl-4-(2-fluorophenyl)-5-nitropentan-2-ylidene]-2-oxoindole-1-carboxylate
SMILESCC[C@@H](/C(C)=C1\C(=O)N(C(=O)OC)c2ccccc21)[C@@H](C[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C23H23FN2O5/c1-4-15(18(13-25(29)30)16-9-5-7-11-19(16)24)14(2)21-17-10-6-8-12-20(17)26(22(21)27)23(28)31-3/h5-12,15,18H,4,13H2,1-3H3/b21-14-/t15-,18+/m0/s1
InChIKeyXTWFGTSZRRPRCY-AIJYQRLVSA-N
MW426.44 g/mol
LogP4.80
Rot. Bonds6

About methyl (3Z)-3-[(3R,4R)-3-ethyl-4-(2-fluorophenyl)-5-nitropentan-2-ylidene]-2-oxoindole-1-carboxylate

methyl (3Z)-3-[(3R,4R)-3-ethyl-4-(2-fluorophenyl)-5-nitropentan-2-ylidene]-2-oxoindole-1-carboxylate (PubChem CID 122228693) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is methyl (3Z)-3-[(3R,4R)-3-ethyl-4-(2-fluorophenyl)-5-nitropentan-2-ylidene]-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl (3Z)-3-[(3R,4R)-3-ethyl-4-(2-fluorophenyl)-5-nitropentan-2-ylidene]-2-oxoindole-1-carboxylate
PubChem CID122228693
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Namemethyl (3Z)-3-[(3R,4R)-3-ethyl-4-(2-fluorophenyl)-5-nitropentan-2-ylidene]-2-oxoindole-1-carboxylate
SMILESCC[C@@H](/C(C)=C1\C(=O)N(C(=O)OC)c2ccccc21)[C@@H](C[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C23H23FN2O5/c1-4-15(18(13-25(29)30)16-9-5-7-11-19(16)24)14(2)21-17-10-6-8-12-20(17)26(22(21)27)23(28)31-3/h5-12,15,18H,4,13H2,1-3H3/b21-14-/t15-,18+/m0/s1
InChIKeyXTWFGTSZRRPRCY-AIJYQRLVSA-N
XLogP4.80
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-3-[(3R,4R)-3-ethyl-4-(2-fluorophenyl)-5-nitropentan-2-ylidene]-2-oxoindole-1-carboxylate?
The IUPAC name of methyl (3Z)-3-[(3R,4R)-3-ethyl-4-(2-fluorophenyl)-5-nitropentan-2-ylidene]-2-oxoindole-1-carboxylate (CID 122228693) is methyl (3Z)-3-[(3R,4R)-3-ethyl-4-(2-fluorophenyl)-5-nitropentan-2-ylidene]-2-oxoindole-1-carboxylate.
What is the SMILES notation for methyl (3Z)-3-[(3R,4R)-3-ethyl-4-(2-fluorophenyl)-5-nitropentan-2-ylidene]-2-oxoindole-1-carboxylate?
The canonical SMILES for methyl (3Z)-3-[(3R,4R)-3-ethyl-4-(2-fluorophenyl)-5-nitropentan-2-ylidene]-2-oxoindole-1-carboxylate is CC[C@@H](/C(C)=C1\C(=O)N(C(=O)OC)c2ccccc21)[C@@H](C[N+](=O)[O-])c1ccccc1F.
What is the InChIKey of methyl (3Z)-3-[(3R,4R)-3-ethyl-4-(2-fluorophenyl)-5-nitropentan-2-ylidene]-2-oxoindole-1-carboxylate?
The InChIKey is XTWFGTSZRRPRCY-AIJYQRLVSA-N. The full InChI is InChI=1S/C23H23FN2O5/c1-4-15(18(13-25(29)30)16-9-5-7-11-19(16)24)14(2)21-17-10-6-8-12-20(17)26(22(21)27)23(28)31-3/h5-12,15,18H,4,13H2,1-3H3/b21-14-/t15-,18+/m0/s1.
What are the key properties of methyl (3Z)-3-[(3R,4R)-3-ethyl-4-(2-fluorophenyl)-5-nitropentan-2-ylidene]-2-oxoindole-1-carboxylate?
methyl (3Z)-3-[(3R,4R)-3-ethyl-4-(2-fluorophenyl)-5-nitropentan-2-ylidene]-2-oxoindole-1-carboxylate has a molecular weight of 426.44 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-3-[(3R,4R)-3-ethyl-4-(2-fluorophenyl)-5-nitropentan-2-ylidene]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 122228693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).