2-(3-amino-5-nitro-2-oxo-3H-indol-1-yl)-N-propylacetamide

C13H16N4O4 — CID 43254947

IUPAC2-(3-amino-5-nitro-2-oxo-3H-indol-1-yl)-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)C(N)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H16N4O4/c1-2-5-15-11(18)7-16-10-4-3-8(17(20)21)6-9(10)12(14)13(16)19/h3-4,6,12H,2,5,7,14H2,1H3,(H,15,18)
InChIKeyXYOQLOCKNQQINM-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.47
Rot. Bonds5

About 2-(3-amino-5-nitro-2-oxo-3H-indol-1-yl)-N-propylacetamide

2-(3-amino-5-nitro-2-oxo-3H-indol-1-yl)-N-propylacetamide (PubChem CID 43254947) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-(3-amino-5-nitro-2-oxo-3H-indol-1-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(3-amino-5-nitro-2-oxo-3H-indol-1-yl)-N-propylacetamide
PubChem CID43254947
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name2-(3-amino-5-nitro-2-oxo-3H-indol-1-yl)-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)C(N)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H16N4O4/c1-2-5-15-11(18)7-16-10-4-3-8(17(20)21)6-9(10)12(14)13(16)19/h3-4,6,12H,2,5,7,14H2,1H3,(H,15,18)
InChIKeyXYOQLOCKNQQINM-UHFFFAOYSA-N
XLogP0.47
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(3-amino-5-methyl-2-oxo-3H-indol-1-yl)-N-(2-cyanoethyl)acetamide
CID 43254827
(3R)-3-amino-1-(cyclopropylmethyl)-5-nitro-3H-indol-2-one
CID 51601065
3-amino-1-(cyclohexylmethyl)-5-nitro-3H-indol-2-one
CID 43254942
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
N-(2-hydroxyethyl)-2-(5-nitro-2,3-dioxoindol-1-yl)acetamide
CID 43509702
butyl N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate
CID 108574073
2-(3-amino-6-bromo-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide
CID 43255280
2-(3-amino-5-fluoro-2-oxo-3H-indol-1-yl)-N-(cyclopropylmethyl)acetamide
CID 43254761
2-(3-amino-5-chloro-2-oxo-3H-indol-1-yl)-N-propan-2-ylacetamide
CID 43254924
N-[2-(dimethylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839142
2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide
CID 108537343
[2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844094

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-nitro-2-oxo-3H-indol-1-yl)-N-propylacetamide?
The IUPAC name of 2-(3-amino-5-nitro-2-oxo-3H-indol-1-yl)-N-propylacetamide (CID 43254947) is 2-(3-amino-5-nitro-2-oxo-3H-indol-1-yl)-N-propylacetamide.
What is the SMILES notation for 2-(3-amino-5-nitro-2-oxo-3H-indol-1-yl)-N-propylacetamide?
The canonical SMILES for 2-(3-amino-5-nitro-2-oxo-3H-indol-1-yl)-N-propylacetamide is CCCNC(=O)CN1C(=O)C(N)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-(3-amino-5-nitro-2-oxo-3H-indol-1-yl)-N-propylacetamide?
The InChIKey is XYOQLOCKNQQINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-2-5-15-11(18)7-16-10-4-3-8(17(20)21)6-9(10)12(14)13(16)19/h3-4,6,12H,2,5,7,14H2,1H3,(H,15,18).
What are the key properties of 2-(3-amino-5-nitro-2-oxo-3H-indol-1-yl)-N-propylacetamide?
2-(3-amino-5-nitro-2-oxo-3H-indol-1-yl)-N-propylacetamide has a molecular weight of 292.30 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-nitro-2-oxo-3H-indol-1-yl)-N-propylacetamide is sourced from PubChem (CID 43254947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).