tert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate

C21H21N3O7 — CID 73054951

IUPACtert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]([C@H](C[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C21H21N3O7/c1-21(2,3)31-20(26)23-17-7-5-4-6-15(17)18(19(23)25)16(12-22(27)28)13-8-10-14(11-9-13)24(29)30/h4-11,16,18H,12H2,1-3H3/t16-,18+/m1/s1
InChIKeyAGHDQKBOVQWGES-AEFFLSMTSA-N
MW427.41 g/mol
LogP4.02
Rot. Bonds5

About tert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate

tert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate (PubChem CID 73054951) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate
PubChem CID73054951
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Nametert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]([C@H](C[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C21H21N3O7/c1-21(2,3)31-20(26)23-17-7-5-4-6-15(17)18(19(23)25)16(12-22(27)28)13-8-10-14(11-9-13)24(29)30/h4-11,16,18H,12H2,1-3H3/t16-,18+/m1/s1
InChIKeyAGHDQKBOVQWGES-AEFFLSMTSA-N
XLogP4.02
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

tert-butyl (3E,4R)-3-[(4-bromophenyl)methylidene]-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2,5-dioxopyrrolidine-1-carboxylate
CID 139192606
2,2-dimethyl-5-[2-nitro-1-(4-nitrophenyl)ethyl]-1,3-dioxane-4,6-dione
CID 56839893
tert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate
CID 11779075
tert-butyl 3-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 157028376
tert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate
CID 71739998
tert-butyl 9-nitroso-9H-acridine-10-carboxylate
CID 102127033
tert-butyl 2-[(R)-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate
CID 132599832
tert-butyl (2S)-2-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 164829779
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
tert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102125474
tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate
CID 127048917
tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate
CID 159009026

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate (CID 73054951) is tert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H]([C@H](C[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of tert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate?
The InChIKey is AGHDQKBOVQWGES-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H21N3O7/c1-21(2,3)31-20(26)23-17-7-5-4-6-15(17)18(19(23)25)16(12-22(27)28)13-8-10-14(11-9-13)24(29)30/h4-11,16,18H,12H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate?
tert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate has a molecular weight of 427.41 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate is sourced from PubChem (CID 73054951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).