3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide

C12H11N3O4 — CID 141039316

IUPAC3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide
SMILESCn1cc(CC(=O)C(N)=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H11N3O4/c1-14-6-7(4-11(16)12(13)17)9-3-2-8(15(18)19)5-10(9)14/h2-3,5-6H,4H2,1H3,(H2,13,17)
InChIKeyQNWJIFSYMHXXMY-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.68
Rot. Bonds4

About 3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide

3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide (PubChem CID 141039316) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide.

Molecular Properties

Compound Name3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide
PubChem CID141039316
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide
SMILESCn1cc(CC(=O)C(N)=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H11N3O4/c1-14-6-7(4-11(16)12(13)17)9-3-2-8(15(18)19)5-10(9)14/h2-3,5-6H,4H2,1H3,(H2,13,17)
InChIKeyQNWJIFSYMHXXMY-UHFFFAOYSA-N
XLogP0.68
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone
CID 59335033
1,2-dimethyl-6-nitroindole-3-carboxylic acid
CID 105493943
4-[(1-methyl-5-nitroindol-3-yl)methyl]morpholine
CID 68612224
methyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate
CID 10849035
2-ethyl-4-nitrobenzamide
CID 22004501
N,N-dimethyl-3-(6-nitroindol-1-yl)propanamide
CID 116621018
(3-chloro-6-nitroindazol-1-yl) acetate
CID 171137820
2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide
CID 114231396
1-(2-amino-5-nitrophenyl)propan-2-one
CID 130926126
2-[4-(1-methylindol-3-yl)-3-(1-methyl-6-nitroindol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde
CID 174692319
1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione
CID 68608898
1-methyl-5-nitro-N-phenylindole-3-carboxamide
CID 19375024

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide?
The IUPAC name of 3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide (CID 141039316) is 3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide.
What is the SMILES notation for 3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide?
The canonical SMILES for 3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide is Cn1cc(CC(=O)C(N)=O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide?
The InChIKey is QNWJIFSYMHXXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-14-6-7(4-11(16)12(13)17)9-3-2-8(15(18)19)5-10(9)14/h2-3,5-6H,4H2,1H3,(H2,13,17).
What are the key properties of 3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide?
3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide has a molecular weight of 261.24 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide is sourced from PubChem (CID 141039316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).