2-(dimethylamino)-3-(6-fluoro-4-nitro-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]-N-methylpropanamide

C23H24F2N4O4 — CID 153365919

IUPAC2-(dimethylamino)-3-(6-fluoro-4-nitro-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]-N-methylpropanamide
SMILESCN(C)C(Cc1c[nH]c2cc(F)cc([N+](=O)[O-])c12)C(=O)N(C)C(C=O)Cc1ccccc1F
InChIInChI=1S/C23H24F2N4O4/c1-27(2)21(9-15-12-26-19-10-16(24)11-20(22(15)19)29(32)33)23(31)28(3)17(13-30)8-14-6-4-5-7-18(14)25/h4-7,10-13,17,21,26H,8-9H2,1-3H3
InChIKeyBTLMERXMDDXEJN-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.10
Rot. Bonds9

About 2-(dimethylamino)-3-(6-fluoro-4-nitro-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]-N-methylpropanamide

2-(dimethylamino)-3-(6-fluoro-4-nitro-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]-N-methylpropanamide (PubChem CID 153365919) has the molecular formula C23H24F2N4O4 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-(dimethylamino)-3-(6-fluoro-4-nitro-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]-N-methylpropanamide.

Molecular Properties

Compound Name2-(dimethylamino)-3-(6-fluoro-4-nitro-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]-N-methylpropanamide
PubChem CID153365919
Molecular FormulaC23H24F2N4O4
Molecular Weight458.47 g/mol
Exact Mass458.18
IUPAC Name2-(dimethylamino)-3-(6-fluoro-4-nitro-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]-N-methylpropanamide
SMILESCN(C)C(Cc1c[nH]c2cc(F)cc([N+](=O)[O-])c12)C(=O)N(C)C(C=O)Cc1ccccc1F
InChIInChI=1S/C23H24F2N4O4/c1-27(2)21(9-15-12-26-19-10-16(24)11-20(22(15)19)29(32)33)23(31)28(3)17(13-30)8-14-6-4-5-7-18(14)25/h4-7,10-13,17,21,26H,8-9H2,1-3H3
InChIKeyBTLMERXMDDXEJN-UHFFFAOYSA-N
XLogP3.10
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.10
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-(3-chlorophenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide
CID 153365992
2-(dimethylamino)-N-[1-(4-ethylphenyl)-3-oxopropan-2-yl]-3-(6-fluoro-1H-indol-3-yl)-N-methylpropanamide
CID 153365976
2-benzyl-4-[(6-fluoro-4-nitro-1H-indol-3-yl)methyl]-1,3-dimethyl-5-oxoimidazolidine-2-carbaldehyde
CID 153365959
2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(3-fluorophenyl)propanal
CID 153365938
(2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473679
(2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473919
1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 146169783
1-(2-fluorophenyl)-3-(2-nitrophenyl)propan-2-amine
CID 65017800
(2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 67130639
1-(6-ethenyl-4-nitro-1H-indol-3-yl)butan-2-amine
CID 145142471
2-(2-fluorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61077891
N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 47794433

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-3-(6-fluoro-4-nitro-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]-N-methylpropanamide?
The IUPAC name of 2-(dimethylamino)-3-(6-fluoro-4-nitro-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]-N-methylpropanamide (CID 153365919) is 2-(dimethylamino)-3-(6-fluoro-4-nitro-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]-N-methylpropanamide.
What is the SMILES notation for 2-(dimethylamino)-3-(6-fluoro-4-nitro-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]-N-methylpropanamide?
The canonical SMILES for 2-(dimethylamino)-3-(6-fluoro-4-nitro-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]-N-methylpropanamide is CN(C)C(Cc1c[nH]c2cc(F)cc([N+](=O)[O-])c12)C(=O)N(C)C(C=O)Cc1ccccc1F.
What is the InChIKey of 2-(dimethylamino)-3-(6-fluoro-4-nitro-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]-N-methylpropanamide?
The InChIKey is BTLMERXMDDXEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O4/c1-27(2)21(9-15-12-26-19-10-16(24)11-20(22(15)19)29(32)33)23(31)28(3)17(13-30)8-14-6-4-5-7-18(14)25/h4-7,10-13,17,21,26H,8-9H2,1-3H3.
What are the key properties of 2-(dimethylamino)-3-(6-fluoro-4-nitro-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]-N-methylpropanamide?
2-(dimethylamino)-3-(6-fluoro-4-nitro-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]-N-methylpropanamide has a molecular weight of 458.47 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-3-(6-fluoro-4-nitro-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]-N-methylpropanamide is sourced from PubChem (CID 153365919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).