methyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate

C14H15N3O5 — CID 4913121

IUPACmethyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate
SMILESCOC(=O)C1CN(C)C2(C1)C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H15N3O5/c1-16-7-8(12(18)22-2)6-14(16)10-5-9(17(20)21)3-4-11(10)15-13(14)19/h3-5,8H,6-7H2,1-2H3,(H,15,19)
InChIKeyVNLBTYAGIUJLSH-UHFFFAOYSA-N
MW305.29 g/mol
LogP0.87
Rot. Bonds2

About methyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate

methyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate (PubChem CID 4913121) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate
PubChem CID4913121
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Namemethyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate
SMILESCOC(=O)C1CN(C)C2(C1)C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H15N3O5/c1-16-7-8(12(18)22-2)6-14(16)10-5-9(17(20)21)3-4-11(10)15-13(14)19/h3-5,8H,6-7H2,1-2H3,(H,15,19)
InChIKeyVNLBTYAGIUJLSH-UHFFFAOYSA-N
XLogP0.87
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.87
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

methyl (1'S,3R,8'R)-5-nitro-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-1'-carboxylate
CID 11889787
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
(3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one
CID 7455459
3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one
CID 72709585
ethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
CID 132502967
methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate
CID 59440122
3,3-difluoro-5-nitro-1H-indol-2-one
CID 139059513
methyl (1S,3S,8R)-5'-amino-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 11889776
5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 2966150
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
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
(3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40807837

Frequently Asked Questions

What is the IUPAC name of methyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate?
The IUPAC name of methyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate (CID 4913121) is methyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate.
What is the SMILES notation for methyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate?
The canonical SMILES for methyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate is COC(=O)C1CN(C)C2(C1)C(=O)Nc1ccc([N+](=O)[O-])cc12.
What is the InChIKey of methyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate?
The InChIKey is VNLBTYAGIUJLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-16-7-8(12(18)22-2)6-14(16)10-5-9(17(20)21)3-4-11(10)15-13(14)19/h3-5,8H,6-7H2,1-2H3,(H,15,19).
What are the key properties of methyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate?
methyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate has a molecular weight of 305.29 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 4913121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).