3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide

C25H25FN4O4 — CID 72503296

IUPAC3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)N(C)C)ccc(F)c12
InChIInChI=1S/C25H25FN4O4/c1-15-14-29(23(32)16-7-5-4-6-8-16)11-12-30(15)25(34)22(31)18-13-27-21-17(24(33)28(2)3)9-10-19(26)20(18)21/h4-10,13,15,27H,11-12,14H2,1-3H3
InChIKeyXCFZOKSDSSSGDH-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.56
Rot. Bonds4

About 3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide

3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide (PubChem CID 72503296) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is 3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide
PubChem CID72503296
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Name3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)N(C)C)ccc(F)c12
InChIInChI=1S/C25H25FN4O4/c1-15-14-29(23(32)16-7-5-4-6-8-16)11-12-30(15)25(34)22(31)18-13-27-21-17(24(33)28(2)3)9-10-19(26)20(18)21/h4-10,13,15,27H,11-12,14H2,1-3H3
InChIKeyXCFZOKSDSSSGDH-UHFFFAOYSA-N
XLogP2.56
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506275
1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109
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
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-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 22893807
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-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 67478548
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide (CID 72503296) is 3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide is CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)N(C)C)ccc(F)c12.
What is the InChIKey of 3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide?
The InChIKey is XCFZOKSDSSSGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4/c1-15-14-29(23(32)16-7-5-4-6-8-16)11-12-30(15)25(34)22(31)18-13-27-21-17(24(33)28(2)3)9-10-19(26)20(18)21/h4-10,13,15,27H,11-12,14H2,1-3H3.
What are the key properties of 3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide?
3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide has a molecular weight of 464.50 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide is sourced from PubChem (CID 72503296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).