(3R)-3-amino-1-(cyclopropylmethyl)-5-nitro-3H-indol-2-one

C12H13N3O3 — CID 51601065

IUPAC(3R)-3-amino-1-(cyclopropylmethyl)-5-nitro-3H-indol-2-one
SMILESN[C@H]1C(=O)N(CC2CC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H13N3O3/c13-11-9-5-8(15(17)18)3-4-10(9)14(12(11)16)6-7-1-2-7/h3-5,7,11H,1-2,6,13H2/t11-/m1/s1
InChIKeyHWIFNKNANOOPEC-LLVKDONJSA-N
MW247.25 g/mol
LogP1.35
Rot. Bonds3

About (3R)-3-amino-1-(cyclopropylmethyl)-5-nitro-3H-indol-2-one

(3R)-3-amino-1-(cyclopropylmethyl)-5-nitro-3H-indol-2-one (PubChem CID 51601065) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is (3R)-3-amino-1-(cyclopropylmethyl)-5-nitro-3H-indol-2-one.

Molecular Properties

Compound Name(3R)-3-amino-1-(cyclopropylmethyl)-5-nitro-3H-indol-2-one
PubChem CID51601065
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name(3R)-3-amino-1-(cyclopropylmethyl)-5-nitro-3H-indol-2-one
SMILESN[C@H]1C(=O)N(CC2CC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H13N3O3/c13-11-9-5-8(15(17)18)3-4-10(9)14(12(11)16)6-7-1-2-7/h3-5,7,11H,1-2,6,13H2/t11-/m1/s1
InChIKeyHWIFNKNANOOPEC-LLVKDONJSA-N
XLogP1.35
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-amino-1-(cyclohexylmethyl)-5-nitro-3H-indol-2-one
CID 43254942
3-amino-1-(cyclopentylmethyl)-5-methyl-3H-indol-2-one
CID 114994368
2-(3-amino-5-nitro-2-oxo-3H-indol-1-yl)-N-propylacetamide
CID 43254947
2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
CID 22502087
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one
CID 102276840
(1R)-6-nitro-2,3-dihydro-1H-inden-1-amine
CID 55278481
2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile
CID 165104212
1-(2-bromo-4-nitrophenyl)azetidin-3-amine
CID 65250099
1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one
CID 142375006
5-amino-1-ethyl-3H-indol-2-one;1-ethyl-5-nitro-3H-indol-2-one
CID 162255854
1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane
CID 55828375

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-(cyclopropylmethyl)-5-nitro-3H-indol-2-one?
The IUPAC name of (3R)-3-amino-1-(cyclopropylmethyl)-5-nitro-3H-indol-2-one (CID 51601065) is (3R)-3-amino-1-(cyclopropylmethyl)-5-nitro-3H-indol-2-one.
What is the SMILES notation for (3R)-3-amino-1-(cyclopropylmethyl)-5-nitro-3H-indol-2-one?
The canonical SMILES for (3R)-3-amino-1-(cyclopropylmethyl)-5-nitro-3H-indol-2-one is N[C@H]1C(=O)N(CC2CC2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (3R)-3-amino-1-(cyclopropylmethyl)-5-nitro-3H-indol-2-one?
The InChIKey is HWIFNKNANOOPEC-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-11-9-5-8(15(17)18)3-4-10(9)14(12(11)16)6-7-1-2-7/h3-5,7,11H,1-2,6,13H2/t11-/m1/s1.
What are the key properties of (3R)-3-amino-1-(cyclopropylmethyl)-5-nitro-3H-indol-2-one?
(3R)-3-amino-1-(cyclopropylmethyl)-5-nitro-3H-indol-2-one has a molecular weight of 247.25 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-(cyclopropylmethyl)-5-nitro-3H-indol-2-one is sourced from PubChem (CID 51601065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).