N-[1-(3-chlorophenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide

C23H24ClFN4O4 — CID 153365992

IUPACN-[1-(3-chlorophenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide
SMILESCN(C)C(Cc1c[nH]c2ccc(F)c([N+](=O)[O-])c12)C(=O)N(C)C(C=O)Cc1cccc(Cl)c1
InChIInChI=1S/C23H24ClFN4O4/c1-27(2)20(11-15-12-26-19-8-7-18(25)22(21(15)19)29(32)33)23(31)28(3)17(13-30)10-14-5-4-6-16(24)9-14/h4-9,12-13,17,20,26H,10-11H2,1-3H3
InChIKeyZQLSHLRNHWDZNV-UHFFFAOYSA-N
MW474.92 g/mol
LogP3.61
Rot. Bonds9

About N-[1-(3-chlorophenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide

N-[1-(3-chlorophenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide (PubChem CID 153365992) has the molecular formula C23H24ClFN4O4 and a molecular weight of 474.92 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide
PubChem CID153365992
Molecular FormulaC23H24ClFN4O4
Molecular Weight474.92 g/mol
Exact Mass474.15
IUPAC NameN-[1-(3-chlorophenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide
SMILESCN(C)C(Cc1c[nH]c2ccc(F)c([N+](=O)[O-])c12)C(=O)N(C)C(C=O)Cc1cccc(Cl)c1
InChIInChI=1S/C23H24ClFN4O4/c1-27(2)20(11-15-12-26-19-8-7-18(25)22(21(15)19)29(32)33)23(31)28(3)17(13-30)10-14-5-4-6-16(24)9-14/h4-9,12-13,17,20,26H,10-11H2,1-3H3
InChIKeyZQLSHLRNHWDZNV-UHFFFAOYSA-N
XLogP3.61
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N-[1-(4-chloro-3-hydroxyphenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide
CID 153365923
2-(dimethylamino)-3-(6-fluoro-4-nitro-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]-N-methylpropanamide
CID 153365919
2-[(3-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanal
CID 174572153
(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473703
3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 133241613
(2R,3R)-2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-nitrobutanal
CID 124677233
6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid
CID 22671474
N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 27795250
2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(4-fluorophenyl)propanal
CID 153365983
5-(3-chlorophenyl)-4-methylpentan-2-one
CID 64721392
4-bromo-3-[3-(4-bromo-1H-indol-3-yl)-2-nitropropyl]-1H-indole
CID 164612195
2-[(3-chlorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62053234

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide?
The IUPAC name of N-[1-(3-chlorophenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide (CID 153365992) is N-[1-(3-chlorophenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide is CN(C)C(Cc1c[nH]c2ccc(F)c([N+](=O)[O-])c12)C(=O)N(C)C(C=O)Cc1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide?
The InChIKey is ZQLSHLRNHWDZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O4/c1-27(2)20(11-15-12-26-19-8-7-18(25)22(21(15)19)29(32)33)23(31)28(3)17(13-30)10-14-5-4-6-16(24)9-14/h4-9,12-13,17,20,26H,10-11H2,1-3H3.
What are the key properties of N-[1-(3-chlorophenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide?
N-[1-(3-chlorophenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide has a molecular weight of 474.92 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide is sourced from PubChem (CID 153365992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).