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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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).