ethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate

C18H21N3O5 — CID 132502967

IUPACethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
SMILESC/C=C1/CN(C)[C@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[C@@]1(C)C(=O)OCC
InChIInChI=1S/C18H21N3O5/c1-5-11-10-20(4)18(17(11,3)16(23)26-6-2)13-9-12(21(24)25)7-8-14(13)19-15(18)22/h5,7-9H,6,10H2,1-4H3,(H,19,22)/b11-5-/t17-,18-/m1/s1
InChIKeyQOSLLIPSBLIYEN-DBDIRVJTSA-N
MW359.38 g/mol
LogP2.20
Rot. Bonds3

About ethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate

ethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate (PubChem CID 132502967) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is ethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
PubChem CID132502967
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Nameethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
SMILESC/C=C1/CN(C)[C@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[C@@]1(C)C(=O)OCC
InChIInChI=1S/C18H21N3O5/c1-5-11-10-20(4)18(17(11,3)16(23)26-6-2)13-9-12(21(24)25)7-8-14(13)19-15(18)22/h5,7-9H,6,10H2,1-4H3,(H,19,22)/b11-5-/t17-,18-/m1/s1
InChIKeyQOSLLIPSBLIYEN-DBDIRVJTSA-N
XLogP2.20
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10869676
diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate
CID 44518076
methyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate
CID 4913121
3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one
CID 72709585
ethyl 6'-amino-2'-cyano-5'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 23768769
ethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 11979462
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
ethyl (1'S,3S,8'S)-5-nitro-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-1'-carboxylate
CID 7353227
ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7124924
ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134280
ethyl (2S)-2-[(2S)-but-3-en-2-yl]-7-nitro-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 134956274
3,3-difluoro-5-nitro-1H-indol-2-one
CID 139059513

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate?
The IUPAC name of ethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate (CID 132502967) is ethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate.
What is the SMILES notation for ethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate?
The canonical SMILES for ethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate is C/C=C1/CN(C)[C@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[C@@]1(C)C(=O)OCC.
What is the InChIKey of ethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate?
The InChIKey is QOSLLIPSBLIYEN-DBDIRVJTSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-5-11-10-20(4)18(17(11,3)16(23)26-6-2)13-9-12(21(24)25)7-8-14(13)19-15(18)22/h5,7-9H,6,10H2,1-4H3,(H,19,22)/b11-5-/t17-,18-/m1/s1.
What are the key properties of ethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate?
ethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 132502967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).