2-cyclopropyl-1-(4-nitro-1H-indol-3-yl)propan-1-one

C14H14N2O3 — CID 83155250

IUPAC2-cyclopropyl-1-(4-nitro-1H-indol-3-yl)propan-1-one
SMILESCC(C(=O)c1c[nH]c2cccc([N+](=O)[O-])c12)C1CC1
InChIInChI=1S/C14H14N2O3/c1-8(9-5-6-9)14(17)10-7-15-11-3-2-4-12(13(10)11)16(18)19/h2-4,7-9,15H,5-6H2,1H3
InChIKeyHTUNZORZRSFOCH-UHFFFAOYSA-N
MW258.28 g/mol
LogP3.30
Rot. Bonds4

About 2-cyclopropyl-1-(4-nitro-1H-indol-3-yl)propan-1-one

2-cyclopropyl-1-(4-nitro-1H-indol-3-yl)propan-1-one (PubChem CID 83155250) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-cyclopropyl-1-(4-nitro-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name2-cyclopropyl-1-(4-nitro-1H-indol-3-yl)propan-1-one
PubChem CID83155250
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-cyclopropyl-1-(4-nitro-1H-indol-3-yl)propan-1-one
SMILESCC(C(=O)c1c[nH]c2cccc([N+](=O)[O-])c12)C1CC1
InChIInChI=1S/C14H14N2O3/c1-8(9-5-6-9)14(17)10-7-15-11-3-2-4-12(13(10)11)16(18)19/h2-4,7-9,15H,5-6H2,1H3
InChIKeyHTUNZORZRSFOCH-UHFFFAOYSA-N
XLogP3.30
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyclopropyl-1-(4-nitro-1H-indol-3-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitro-1H-indol-3-yl)-piperidin-3-ylmethanone
CID 64813461
(2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one
CID 7819094
3-chloro-4-nitro-1H-indole
CID 12049863
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 42984050
3-(chloromethyl)-4-nitro-1H-indole
CID 130049366
2,3-dimethyl-1-(4-propan-2-yloxy-1H-indol-3-yl)butan-1-one
CID 83163402
3-(3-methylbut-2-enyl)-4-nitro-1H-indole
CID 5324477
(3-nitro-1H-indol-4-yl) 3,3-dimethylbutanoate
CID 90793163
2-bromo-1-(4-bromo-1H-indol-3-yl)propan-1-one
CID 115351483
1-(4-cyclobutyloxy-1H-indol-3-yl)ethanone
CID 83918329
(2S)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)-2-phenylethanone
CID 7503564
2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid
CID 154150793

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(4-nitro-1H-indol-3-yl)propan-1-one?
The IUPAC name of 2-cyclopropyl-1-(4-nitro-1H-indol-3-yl)propan-1-one (CID 83155250) is 2-cyclopropyl-1-(4-nitro-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 2-cyclopropyl-1-(4-nitro-1H-indol-3-yl)propan-1-one?
The canonical SMILES for 2-cyclopropyl-1-(4-nitro-1H-indol-3-yl)propan-1-one is CC(C(=O)c1c[nH]c2cccc([N+](=O)[O-])c12)C1CC1.
What is the InChIKey of 2-cyclopropyl-1-(4-nitro-1H-indol-3-yl)propan-1-one?
The InChIKey is HTUNZORZRSFOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-8(9-5-6-9)14(17)10-7-15-11-3-2-4-12(13(10)11)16(18)19/h2-4,7-9,15H,5-6H2,1H3.
What are the key properties of 2-cyclopropyl-1-(4-nitro-1H-indol-3-yl)propan-1-one?
2-cyclopropyl-1-(4-nitro-1H-indol-3-yl)propan-1-one has a molecular weight of 258.28 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(4-nitro-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 83155250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).