3-[2-(4-benzoylpiperazin-1-yl)-2-hydroxyacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide

C23H23FN4O4 — CID 6481456

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-hydroxyacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
SMILESCNC(=O)c1ccc(F)c2c(C(=O)C(O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C23H23FN4O4/c1-25-21(30)15-7-8-17(24)18-16(13-26-19(15)18)20(29)23(32)28-11-9-27(10-12-28)22(31)14-5-3-2-4-6-14/h2-8,13,23,26,32H,9-12H2,1H3,(H,25,30)
InChIKeyLBJKYXDQPAPYHC-UHFFFAOYSA-N
MW438.46 g/mol
LogP1.63
Rot. Bonds5

About 3-[2-(4-benzoylpiperazin-1-yl)-2-hydroxyacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide

3-[2-(4-benzoylpiperazin-1-yl)-2-hydroxyacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide (PubChem CID 6481456) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-hydroxyacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-hydroxyacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
PubChem CID6481456
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-hydroxyacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
SMILESCNC(=O)c1ccc(F)c2c(C(=O)C(O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C23H23FN4O4/c1-25-21(30)15-7-8-17(24)18-16(13-26-19(15)18)20(29)23(32)28-11-9-27(10-12-28)22(31)14-5-3-2-4-6-14/h2-8,13,23,26,32H,9-12H2,1H3,(H,25,30)
InChIKeyLBJKYXDQPAPYHC-UHFFFAOYSA-N
XLogP1.63
TPSA105.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-hydroxyacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-hydroxyacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide (CID 6481456) is 3-[2-(4-benzoylpiperazin-1-yl)-2-hydroxyacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-hydroxyacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-hydroxyacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide is CNC(=O)c1ccc(F)c2c(C(=O)C(O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)-2-hydroxyacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide?
The InChIKey is LBJKYXDQPAPYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4/c1-25-21(30)15-7-8-17(24)18-16(13-26-19(15)18)20(29)23(32)28-11-9-27(10-12-28)22(31)14-5-3-2-4-6-14/h2-8,13,23,26,32H,9-12H2,1H3,(H,25,30).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-hydroxyacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-hydroxyacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide has a molecular weight of 438.46 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-hydroxyacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide is sourced from PubChem (CID 6481456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).