[(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate

C20H25N3O6 — CID 58133300

IUPAC[(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCC[C@H]1O[C@@H](n2ccc3cc([N+](=O)[O-])ccc32)[C@@H](OC(=O)CCC(=O)NC)C1C
InChIInChI=1S/C20H25N3O6/c1-4-16-12(2)19(29-18(25)8-7-17(24)21-3)20(28-16)22-10-9-13-11-14(23(26)27)5-6-15(13)22/h5-6,9-12,16,19-20H,4,7-8H2,1-3H3,(H,21,24)/t12?,16-,19+,20-/m1/s1
InChIKeyRHCZXOZGLOPCBN-MPDJGHSHSA-N
MW403.44 g/mol
LogP2.93
Rot. Bonds7

About [(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate

[(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 58133300) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is [(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate
PubChem CID58133300
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name[(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCC[C@H]1O[C@@H](n2ccc3cc([N+](=O)[O-])ccc32)[C@@H](OC(=O)CCC(=O)NC)C1C
InChIInChI=1S/C20H25N3O6/c1-4-16-12(2)19(29-18(25)8-7-17(24)21-3)20(28-16)22-10-9-13-11-14(23(26)27)5-6-15(13)22/h5-6,9-12,16,19-20H,4,7-8H2,1-3H3,(H,21,24)/t12?,16-,19+,20-/m1/s1
InChIKeyRHCZXOZGLOPCBN-MPDJGHSHSA-N
XLogP2.93
TPSA112.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
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 [(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate?
The IUPAC name of [(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate (CID 58133300) is [(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for [(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for [(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate is CC[C@H]1O[C@@H](n2ccc3cc([N+](=O)[O-])ccc32)[C@@H](OC(=O)CCC(=O)NC)C1C.
What is the InChIKey of [(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate?
The InChIKey is RHCZXOZGLOPCBN-MPDJGHSHSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-4-16-12(2)19(29-18(25)8-7-17(24)21-3)20(28-16)22-10-9-13-11-14(23(26)27)5-6-15(13)22/h5-6,9-12,16,19-20H,4,7-8H2,1-3H3,(H,21,24)/t12?,16-,19+,20-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate?
[(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 403.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 58133300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).