3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-morpholin-4-ylethyl)-1H-indole-7-carboxamide

C28H30FN5O5 — CID 507852

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-morpholin-4-ylethyl)-1H-indole-7-carboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C28H30FN5O5/c29-22-7-6-20(26(36)30-8-9-32-14-16-39-17-15-32)24-23(22)21(18-31-24)25(35)28(38)34-12-10-33(11-13-34)27(37)19-4-2-1-3-5-19/h1-7,18,31H,8-17H2,(H,30,36)
InChIKeyZWDJSVZBOIVZHP-UHFFFAOYSA-N
MW535.58 g/mol
LogP1.54
Rot. Bonds7

About 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-morpholin-4-ylethyl)-1H-indole-7-carboxamide

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-morpholin-4-ylethyl)-1H-indole-7-carboxamide (PubChem CID 507852) has the molecular formula C28H30FN5O5 and a molecular weight of 535.58 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-morpholin-4-ylethyl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-morpholin-4-ylethyl)-1H-indole-7-carboxamide
PubChem CID507852
Molecular FormulaC28H30FN5O5
Molecular Weight535.58 g/mol
Exact Mass535.22
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-morpholin-4-ylethyl)-1H-indole-7-carboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C28H30FN5O5/c29-22-7-6-20(26(36)30-8-9-32-14-16-39-17-15-32)24-23(22)21(18-31-24)25(35)28(38)34-12-10-33(11-13-34)27(37)19-4-2-1-3-5-19/h1-7,18,31H,8-17H2,(H,30,36)
InChIKeyZWDJSVZBOIVZHP-UHFFFAOYSA-N
XLogP1.54
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-morpholin-4-ylethyl)-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-morpholin-4-ylethyl)-1H-indole-7-carboxamide (CID 507852) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-morpholin-4-ylethyl)-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-morpholin-4-ylethyl)-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-morpholin-4-ylethyl)-1H-indole-7-carboxamide is O=C(NCCN1CCOCC1)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-oxoacetyl]-4-fluoro-N-(2-morpholin-4-ylethyl)-1H-indole-7-carboxamide?
The InChIKey is ZWDJSVZBOIVZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O5/c29-22-7-6-20(26(36)30-8-9-32-14-16-39-17-15-32)24-23(22)21(18-31-24)25(35)28(38)34-12-10-33(11-13-34)27(37)19-4-2-1-3-5-19/h1-7,18,31H,8-17H2,(H,30,36).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-morpholin-4-ylethyl)-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-morpholin-4-ylethyl)-1H-indole-7-carboxamide has a molecular weight of 535.58 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-morpholin-4-ylethyl)-1H-indole-7-carboxamide is sourced from PubChem (CID 507852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).