1-O-tert-butyl 2-O-ethyl 6-nitro-3-[(3-oxo-3-phenylpropyl)amino]indole-1,2-dicarboxylate

C25H27N3O7 — CID 21460758

IUPAC1-O-tert-butyl 2-O-ethyl 6-nitro-3-[(3-oxo-3-phenylpropyl)amino]indole-1,2-dicarboxylate
SMILESCCOC(=O)c1c(NCCC(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C25H27N3O7/c1-5-34-23(30)22-21(26-14-13-20(29)16-9-7-6-8-10-16)18-12-11-17(28(32)33)15-19(18)27(22)24(31)35-25(2,3)4/h6-12,15,26H,5,13-14H2,1-4H3
InChIKeyVENGDVBYJDQNNU-UHFFFAOYSA-N
MW481.51 g/mol
LogP5.19
Rot. Bonds8

About 1-O-tert-butyl 2-O-ethyl 6-nitro-3-[(3-oxo-3-phenylpropyl)amino]indole-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 6-nitro-3-[(3-oxo-3-phenylpropyl)amino]indole-1,2-dicarboxylate (PubChem CID 21460758) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 6-nitro-3-[(3-oxo-3-phenylpropyl)amino]indole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 6-nitro-3-[(3-oxo-3-phenylpropyl)amino]indole-1,2-dicarboxylate
PubChem CID21460758
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name1-O-tert-butyl 2-O-ethyl 6-nitro-3-[(3-oxo-3-phenylpropyl)amino]indole-1,2-dicarboxylate
SMILESCCOC(=O)c1c(NCCC(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C25H27N3O7/c1-5-34-23(30)22-21(26-14-13-20(29)16-9-7-6-8-10-16)18-12-11-17(28(32)33)15-19(18)27(22)24(31)35-25(2,3)4/h6-12,15,26H,5,13-14H2,1-4H3
InChIKeyVENGDVBYJDQNNU-UHFFFAOYSA-N
XLogP5.19
TPSA129.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-ethyl 6-nitro-3-[(3-oxo-3-phenylpropyl)amino]indole-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate
CID 59409118
1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate
CID 46944533
ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate
CID 11783152
3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one
CID 116692074
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate
CID 54307927
1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate
CID 171805338
1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate
CID 67705869
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
tert-butyl 3-chloro-6-nitroindazole-1-carboxylate
CID 18373242
ethyl 4-nitro-2-(2-phenylethenyl)benzoate
CID 70188435
ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate
CID 21190867

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 6-nitro-3-[(3-oxo-3-phenylpropyl)amino]indole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 6-nitro-3-[(3-oxo-3-phenylpropyl)amino]indole-1,2-dicarboxylate (CID 21460758) is 1-O-tert-butyl 2-O-ethyl 6-nitro-3-[(3-oxo-3-phenylpropyl)amino]indole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 6-nitro-3-[(3-oxo-3-phenylpropyl)amino]indole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 6-nitro-3-[(3-oxo-3-phenylpropyl)amino]indole-1,2-dicarboxylate is CCOC(=O)c1c(NCCC(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 6-nitro-3-[(3-oxo-3-phenylpropyl)amino]indole-1,2-dicarboxylate?
The InChIKey is VENGDVBYJDQNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-5-34-23(30)22-21(26-14-13-20(29)16-9-7-6-8-10-16)18-12-11-17(28(32)33)15-19(18)27(22)24(31)35-25(2,3)4/h6-12,15,26H,5,13-14H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 6-nitro-3-[(3-oxo-3-phenylpropyl)amino]indole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 6-nitro-3-[(3-oxo-3-phenylpropyl)amino]indole-1,2-dicarboxylate has a molecular weight of 481.51 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 6-nitro-3-[(3-oxo-3-phenylpropyl)amino]indole-1,2-dicarboxylate is sourced from PubChem (CID 21460758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).