(2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate

C22H26N4O8 — CID 11730426

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(Cc1c[nH]c2cccc(NC(C(=O)ON3C(=O)CCC3=O)C(C)C)c12)[N+](=O)[O-]
InChIInChI=1S/C22H26N4O8/c1-4-33-21(29)16(26(31)32)10-13-11-23-14-6-5-7-15(19(13)14)24-20(12(2)3)22(30)34-25-17(27)8-9-18(25)28/h5-7,11-12,16,20,23-24H,4,8-10H2,1-3H3
InChIKeyNWYYKBDKWBKIOY-UHFFFAOYSA-N
MW474.47 g/mol
LogP1.96
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate

(2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate (PubChem CID 11730426) has the molecular formula C22H26N4O8 and a molecular weight of 474.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate
PubChem CID11730426
Molecular FormulaC22H26N4O8
Molecular Weight474.47 g/mol
Exact Mass474.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(Cc1c[nH]c2cccc(NC(C(=O)ON3C(=O)CCC3=O)C(C)C)c12)[N+](=O)[O-]
InChIInChI=1S/C22H26N4O8/c1-4-33-21(29)16(26(31)32)10-13-11-23-14-6-5-7-15(19(13)14)24-20(12(2)3)22(30)34-25-17(27)8-9-18(25)28/h5-7,11-12,16,20,23-24H,4,8-10H2,1-3H3
InChIKeyNWYYKBDKWBKIOY-UHFFFAOYSA-N
XLogP1.96
TPSA160.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate
CID 10967802
ethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate
CID 176628872
ethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 98119872
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 1218122
(2,5-dioxopyrrolidin-1-yl) 2,5-dinitrohexanoate
CID 175511189
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)-1H-indol-3-yl]propanoate
CID 15172351
methyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate
CID 80791120
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
(2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate
CID 6951138
(2,5-dioxopyrrolidin-1-yl) 2-hydroxy-2-(1H-indol-3-yl)acetate
CID 170915524
ethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate
CID 101165855
ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate
CID 129405127

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate (CID 11730426) is (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate is CCOC(=O)C(Cc1c[nH]c2cccc(NC(C(=O)ON3C(=O)CCC3=O)C(C)C)c12)[N+](=O)[O-].
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate?
The InChIKey is NWYYKBDKWBKIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O8/c1-4-33-21(29)16(26(31)32)10-13-11-23-14-6-5-7-15(19(13)14)24-20(12(2)3)22(30)34-25-17(27)8-9-18(25)28/h5-7,11-12,16,20,23-24H,4,8-10H2,1-3H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate?
(2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate has a molecular weight of 474.47 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 11730426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).