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

C23H24ClFN4O5 — CID 153365923

IUPACN-[1-(4-chloro-3-hydroxyphenyl)-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)Cc1ccc(Cl)c(O)c1
InChIInChI=1S/C23H24ClFN4O5/c1-27(2)19(10-14-11-26-18-7-6-17(25)22(21(14)18)29(33)34)23(32)28(3)15(12-30)8-13-4-5-16(24)20(31)9-13/h4-7,9,11-12,15,19,26,31H,8,10H2,1-3H3
InChIKeyOFTGVJUDWBVSCP-UHFFFAOYSA-N
MW490.92 g/mol
LogP3.32
Rot. Bonds9

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

N-[1-(4-chloro-3-hydroxyphenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide (PubChem CID 153365923) has the molecular formula C23H24ClFN4O5 and a molecular weight of 490.92 g/mol. Its IUPAC name is N-[1-(4-chloro-3-hydroxyphenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[1-(4-chloro-3-hydroxyphenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide
PubChem CID153365923
Molecular FormulaC23H24ClFN4O5
Molecular Weight490.92 g/mol
Exact Mass490.14
IUPAC NameN-[1-(4-chloro-3-hydroxyphenyl)-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)Cc1ccc(Cl)c(O)c1
InChIInChI=1S/C23H24ClFN4O5/c1-27(2)19(10-14-11-26-18-7-6-17(25)22(21(14)18)29(33)34)23(32)28(3)15(12-30)8-13-4-5-16(24)20(31)9-13/h4-7,9,11-12,15,19,26,31H,8,10H2,1-3H3
InChIKeyOFTGVJUDWBVSCP-UHFFFAOYSA-N
XLogP3.32
TPSA119.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.92
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-(6-fluoro-4-nitro-1H-indol-3-yl)-N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]-N-methylpropanamide
CID 153365919
2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(4-fluorophenyl)propanal
CID 153365983
2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473699
2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(3-fluorophenyl)propanal
CID 153365938
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 160951159
6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid
CID 22671474
(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473703
4-(2-chloropropyl)-1-fluoro-2-nitrobenzene
CID 82255524
3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 126583909
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-indol-3-yl)-N-methylacetamide
CID 51298232
(3R,6S)-3-[(2-fluoro-3-hydroxyphenyl)methyl]-6-[(5-fluoro-4-nitro-1H-indol-3-yl)methyl]-3-hydroxy-1,4-dimethylpiperazine-2,5-dione
CID 158274853

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-hydroxyphenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide?
The IUPAC name of 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) is N-[1-(4-chloro-3-hydroxyphenyl)-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-(4-chloro-3-hydroxyphenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide?
The canonical SMILES for N-[1-(4-chloro-3-hydroxyphenyl)-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)Cc1ccc(Cl)c(O)c1.
What is the InChIKey of N-[1-(4-chloro-3-hydroxyphenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide?
The InChIKey is OFTGVJUDWBVSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O5/c1-27(2)19(10-14-11-26-18-7-6-17(25)22(21(14)18)29(33)34)23(32)28(3)15(12-30)8-13-4-5-16(24)20(31)9-13/h4-7,9,11-12,15,19,26,31H,8,10H2,1-3H3.
What are the key properties of N-[1-(4-chloro-3-hydroxyphenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide?
N-[1-(4-chloro-3-hydroxyphenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide has a molecular weight of 490.92 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-hydroxyphenyl)-3-oxopropan-2-yl]-2-(dimethylamino)-3-(5-fluoro-4-nitro-1H-indol-3-yl)-N-methylpropanamide is sourced from PubChem (CID 153365923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).