1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione

C23H23FN4O4 — CID 506275

IUPAC1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4cccc(N)c4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C23H23FN4O4/c1-13-12-27(22(30)14-4-3-5-15(25)10-14)8-9-28(13)23(31)21(29)16-11-26-20-18(32-2)7-6-17(24)19(16)20/h3-7,10-11,13,26H,8-9,12,25H2,1-2H3/t13-/m1/s1
InChIKeyKNEXYPXXGYROTM-CYBMUJFWSA-N
MW438.46 g/mol
LogP2.45
Rot. Bonds4

About 1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione

1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 506275) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is 1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione
PubChem CID506275
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC Name1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4cccc(N)c4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C23H23FN4O4/c1-13-12-27(22(30)14-4-3-5-15(25)10-14)8-9-28(13)23(31)21(29)16-11-26-20-18(32-2)7-6-17(24)19(16)20/h3-7,10-11,13,26H,8-9,12,25H2,1-2H3/t13-/m1/s1
InChIKeyKNEXYPXXGYROTM-CYBMUJFWSA-N
XLogP2.45
TPSA108.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide
CID 72503296
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-indol-3-yl]ethane-1,2-dione
CID 59069138
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506286
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 59058926
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-[(Z)-1-ethoxyprop-1-enyl]-4-methoxy-1H-indol-3-yl]ethane-1,2-dione
CID 171556913
1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 507821
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(5-methoxyquinolin-2-yl)ethane-1,2-dione
CID 5280294
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(butan-2-ylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione
CID 507947
3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid
CID 67478536
1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 45485470
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-[5-(2-morpholin-4-ylethylamino)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione
CID 507948
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 22893807

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione (CID 506275) is 1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione is COc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4cccc(N)c4)C[C@H]3C)c[nH]c12.
What is the InChIKey of 1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is KNEXYPXXGYROTM-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H23FN4O4/c1-13-12-27(22(30)14-4-3-5-15(25)10-14)8-9-28(13)23(31)21(29)16-11-26-20-18(32-2)7-6-17(24)19(16)20/h3-7,10-11,13,26H,8-9,12,25H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione?
1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 438.46 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 506275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).