tert-butyl 2-(1-methylimidazol-4-yl)-5'-nitro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate;tert-butyl 2-(1-methylimidazol-4-yl)-2'-oxo-5'-(2-oxopropyl)spiro[cyclopropane-1,3'-indole]-1'-carboxylate

C41H45N7O9 — CID 123491588

IUPACtert-butyl 2-(1-methylimidazol-4-yl)-5'-nitro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate;tert-butyl 2-(1-methylimidazol-4-yl)-2'-oxo-5'-(2-oxopropyl)spiro[cyclopropane-1,3'-indole]-1'-carboxylate
SMILESCC(=O)Cc1ccc2c(c1)C1(CC1c1cn(C)cn1)C(=O)N2C(=O)OC(C)(C)C.Cn1cnc(C2CC23C(=O)N(C(=O)OC(C)(C)C)c2ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C22H25N3O4.C19H20N4O5/c1-13(26)8-14-6-7-18-15(9-14)22(10-16(22)17-11-24(5)12-23-17)19(27)25(18)20(28)29-21(2,3)4;1-18(2,3)28-17(25)22-15-6-5-11(23(26)27)7-12(15)19(16(22)24)8-13(19)14-9-21(4)10-20-14/h6-7,9,11-12,16H,8,10H2,1-5H3;5-7,9-10,13H,8H2,1-4H3
InChIKeyVMLQJRPKRCUEFE-UHFFFAOYSA-N
MW779.85 g/mol
LogP6.29
Rot. Bonds5

About tert-butyl 2-(1-methylimidazol-4-yl)-5'-nitro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate;tert-butyl 2-(1-methylimidazol-4-yl)-2'-oxo-5'-(2-oxopropyl)spiro[cyclopropane-1,3'-indole]-1'-carboxylate

tert-butyl 2-(1-methylimidazol-4-yl)-5'-nitro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate;tert-butyl 2-(1-methylimidazol-4-yl)-2'-oxo-5'-(2-oxopropyl)spiro[cyclopropane-1,3'-indole]-1'-carboxylate (PubChem CID 123491588) has the molecular formula C41H45N7O9 and a molecular weight of 779.85 g/mol. Its IUPAC name is tert-butyl 2-(1-methylimidazol-4-yl)-5'-nitro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate;tert-butyl 2-(1-methylimidazol-4-yl)-2'-oxo-5'-(2-oxopropyl)spiro[cyclopropane-1,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-methylimidazol-4-yl)-5'-nitro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate;tert-butyl 2-(1-methylimidazol-4-yl)-2'-oxo-5'-(2-oxopropyl)spiro[cyclopropane-1,3'-indole]-1'-carboxylate
PubChem CID123491588
Molecular FormulaC41H45N7O9
Molecular Weight779.85 g/mol
Exact Mass779.33
IUPAC Nametert-butyl 2-(1-methylimidazol-4-yl)-5'-nitro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate;tert-butyl 2-(1-methylimidazol-4-yl)-2'-oxo-5'-(2-oxopropyl)spiro[cyclopropane-1,3'-indole]-1'-carboxylate
SMILESCC(=O)Cc1ccc2c(c1)C1(CC1c1cn(C)cn1)C(=O)N2C(=O)OC(C)(C)C.Cn1cnc(C2CC23C(=O)N(C(=O)OC(C)(C)C)c2ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C22H25N3O4.C19H20N4O5/c1-13(26)8-14-6-7-18-15(9-14)22(10-16(22)17-11-24(5)12-23-17)19(27)25(18)20(28)29-21(2,3)4;1-18(2,3)28-17(25)22-15-6-5-11(23(26)27)7-12(15)19(16(22)24)8-13(19)14-9-21(4)10-20-14/h6-7,9,11-12,16H,8,10H2,1-5H3;5-7,9-10,13H,8H2,1-4H3
InChIKeyVMLQJRPKRCUEFE-UHFFFAOYSA-N
XLogP6.29
TPSA189.07 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.85
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(1-methylimidazol-4-yl)-5'-nitro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate;tert-butyl 2-(1-methylimidazol-4-yl)-2'-oxo-5'-(2-oxopropyl)spiro[cyclopropane-1,3'-indole]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate
CID 118186268
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CID 11779075
tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 174159244
tert-butyl (1R,2S)-2-[1-[(1,4-dimethylpyrazol-3-yl)amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 174159330
tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112
tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118507531
tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate
CID 57470253
tert-butyl (3R,3'R,5'R)-4',4'-dicyano-1'-hydroxy-3'-(3-nitrophenyl)-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
CID 155932296
tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate
CID 169178020
2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate
CID 9090996
tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 86591182
tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate
CID 122397372

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-methylimidazol-4-yl)-5'-nitro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate;tert-butyl 2-(1-methylimidazol-4-yl)-2'-oxo-5'-(2-oxopropyl)spiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The IUPAC name of tert-butyl 2-(1-methylimidazol-4-yl)-5'-nitro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate;tert-butyl 2-(1-methylimidazol-4-yl)-2'-oxo-5'-(2-oxopropyl)spiro[cyclopropane-1,3'-indole]-1'-carboxylate (CID 123491588) is tert-butyl 2-(1-methylimidazol-4-yl)-5'-nitro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate;tert-butyl 2-(1-methylimidazol-4-yl)-2'-oxo-5'-(2-oxopropyl)spiro[cyclopropane-1,3'-indole]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-methylimidazol-4-yl)-5'-nitro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate;tert-butyl 2-(1-methylimidazol-4-yl)-2'-oxo-5'-(2-oxopropyl)spiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-(1-methylimidazol-4-yl)-5'-nitro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate;tert-butyl 2-(1-methylimidazol-4-yl)-2'-oxo-5'-(2-oxopropyl)spiro[cyclopropane-1,3'-indole]-1'-carboxylate is CC(=O)Cc1ccc2c(c1)C1(CC1c1cn(C)cn1)C(=O)N2C(=O)OC(C)(C)C.Cn1cnc(C2CC23C(=O)N(C(=O)OC(C)(C)C)c2ccc([N+](=O)[O-])cc23)c1.
What is the InChIKey of tert-butyl 2-(1-methylimidazol-4-yl)-5'-nitro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate;tert-butyl 2-(1-methylimidazol-4-yl)-2'-oxo-5'-(2-oxopropyl)spiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The InChIKey is VMLQJRPKRCUEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4.C19H20N4O5/c1-13(26)8-14-6-7-18-15(9-14)22(10-16(22)17-11-24(5)12-23-17)19(27)25(18)20(28)29-21(2,3)4;1-18(2,3)28-17(25)22-15-6-5-11(23(26)27)7-12(15)19(16(22)24)8-13(19)14-9-21(4)10-20-14/h6-7,9,11-12,16H,8,10H2,1-5H3;5-7,9-10,13H,8H2,1-4H3.
What are the key properties of tert-butyl 2-(1-methylimidazol-4-yl)-5'-nitro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate;tert-butyl 2-(1-methylimidazol-4-yl)-2'-oxo-5'-(2-oxopropyl)spiro[cyclopropane-1,3'-indole]-1'-carboxylate?
tert-butyl 2-(1-methylimidazol-4-yl)-5'-nitro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate;tert-butyl 2-(1-methylimidazol-4-yl)-2'-oxo-5'-(2-oxopropyl)spiro[cyclopropane-1,3'-indole]-1'-carboxylate has a molecular weight of 779.85 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-methylimidazol-4-yl)-5'-nitro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate;tert-butyl 2-(1-methylimidazol-4-yl)-2'-oxo-5'-(2-oxopropyl)spiro[cyclopropane-1,3'-indole]-1'-carboxylate is sourced from PubChem (CID 123491588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).