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

C23H21FN4O4 — CID 507847

IUPAC3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(N)=O)ccc(F)c12
InChIInChI=1S/C23H21FN4O4/c1-13-12-27(22(31)14-5-3-2-4-6-14)9-10-28(13)23(32)20(29)16-11-26-19-15(21(25)30)7-8-17(24)18(16)19/h2-8,11,13,26H,9-10,12H2,1H3,(H2,25,30)/t13-/m1/s1
InChIKeyUOJRJWHMPXSUHY-CYBMUJFWSA-N
MW436.44 g/mol
LogP1.96
Rot. Bonds4

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

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide (PubChem CID 507847) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide
PubChem CID507847
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(N)=O)ccc(F)c12
InChIInChI=1S/C23H21FN4O4/c1-13-12-27(22(31)14-5-3-2-4-6-14)9-10-28(13)23(32)20(29)16-11-26-19-15(21(25)30)7-8-17(24)18(16)19/h2-8,11,13,26H,9-10,12H2,1H3,(H2,25,30)/t13-/m1/s1
InChIKeyUOJRJWHMPXSUHY-CYBMUJFWSA-N
XLogP1.96
TPSA116.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide (CID 507847) is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(N)=O)ccc(F)c12.
What is the InChIKey of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
The InChIKey is UOJRJWHMPXSUHY-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-13-12-27(22(31)14-5-3-2-4-6-14)9-10-28(13)23(32)20(29)16-11-26-19-15(21(25)30)7-8-17(24)18(16)19/h2-8,11,13,26H,9-10,12H2,1H3,(H2,25,30)/t13-/m1/s1.
What are the key properties of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide has a molecular weight of 436.44 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide is sourced from PubChem (CID 507847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).