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

C24H23FN4O4 — CID 71598044

IUPAC3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
SMILESCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C24H23FN4O4/c1-14-13-28(23(32)15-6-4-3-5-7-15)10-11-29(14)24(33)21(30)17-12-27-20-16(22(31)26-2)8-9-18(25)19(17)20/h3-9,12,14,27H,10-11,13H2,1-2H3,(H,26,31)/t14-/m1/s1
InChIKeySRIZRYPWOBVURB-CQSZACIVSA-N
MW450.47 g/mol
LogP2.22
Rot. Bonds4

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

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide (PubChem CID 71598044) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
PubChem CID71598044
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Name3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
SMILESCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C24H23FN4O4/c1-14-13-28(23(32)15-6-4-3-5-7-15)10-11-29(14)24(33)21(30)17-12-27-20-16(22(31)26-2)8-9-18(25)19(17)20/h3-9,12,14,27H,10-11,13H2,1-2H3,(H,26,31)/t14-/m1/s1
InChIKeySRIZRYPWOBVURB-CQSZACIVSA-N
XLogP2.22
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.22
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-N-methyl-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide (CID 71598044) is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide is CNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.
What is the InChIKey of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide?
The InChIKey is SRIZRYPWOBVURB-CQSZACIVSA-N. The full InChI is InChI=1S/C24H23FN4O4/c1-14-13-28(23(32)15-6-4-3-5-7-15)10-11-29(14)24(33)21(30)17-12-27-20-16(22(31)26-2)8-9-18(25)19(17)20/h3-9,12,14,27H,10-11,13H2,1-2H3,(H,26,31)/t14-/m1/s1.
What are the key properties of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide?
3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide has a molecular weight of 450.47 g/mol, XLogP of 2.22, 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-N-methyl-1H-indole-7-carboxamide is sourced from PubChem (CID 71598044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).