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

C27H23FN4O4S — CID 507851

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(thiophen-2-ylmethyl)-1H-indole-7-carboxamide
SMILESO=C(NCc1cccs1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C27H23FN4O4S/c28-21-9-8-19(25(34)30-15-18-7-4-14-37-18)23-22(21)20(16-29-23)24(33)27(36)32-12-10-31(11-13-32)26(35)17-5-2-1-3-6-17/h1-9,14,16,29H,10-13,15H2,(H,30,34)
InChIKeyOYNOSCALHDSOBA-UHFFFAOYSA-N
MW518.57 g/mol
LogP3.47
Rot. Bonds6

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

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(thiophen-2-ylmethyl)-1H-indole-7-carboxamide (PubChem CID 507851) has the molecular formula C27H23FN4O4S and a molecular weight of 518.57 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(thiophen-2-ylmethyl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(thiophen-2-ylmethyl)-1H-indole-7-carboxamide
PubChem CID507851
Molecular FormulaC27H23FN4O4S
Molecular Weight518.57 g/mol
Exact Mass518.14
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(thiophen-2-ylmethyl)-1H-indole-7-carboxamide
SMILESO=C(NCc1cccs1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C27H23FN4O4S/c28-21-9-8-19(25(34)30-15-18-7-4-14-37-18)23-22(21)20(16-29-23)24(33)27(36)32-12-10-31(11-13-32)26(35)17-5-2-1-3-6-17/h1-9,14,16,29H,10-13,15H2,(H,30,34)
InChIKeyOYNOSCALHDSOBA-UHFFFAOYSA-N
XLogP3.47
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-(1H-indol-3-yl)-2-[2-(thiophen-2-yl)acetamido]propanamido]propanamido]pentanoyl]pyrrolidin-2-yl]formamido}pentanamido]butanediamide
CID 117072558
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione
CID 507809
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiazol-2-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507810
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-thienyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507811
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507812
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507824
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-thienyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507830
N-(benzenesulfonyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507844
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507847
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-N-(4,5-dihydrothiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide
CID 507857
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
CID 507868

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(thiophen-2-ylmethyl)-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(thiophen-2-ylmethyl)-1H-indole-7-carboxamide (CID 507851) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(thiophen-2-ylmethyl)-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(thiophen-2-ylmethyl)-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(thiophen-2-ylmethyl)-1H-indole-7-carboxamide is O=C(NCc1cccs1)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-(thiophen-2-ylmethyl)-1H-indole-7-carboxamide?
The InChIKey is OYNOSCALHDSOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4S/c28-21-9-8-19(25(34)30-15-18-7-4-14-37-18)23-22(21)20(16-29-23)24(33)27(36)32-12-10-31(11-13-32)26(35)17-5-2-1-3-6-17/h1-9,14,16,29H,10-13,15H2,(H,30,34).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(thiophen-2-ylmethyl)-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(thiophen-2-ylmethyl)-1H-indole-7-carboxamide has a molecular weight of 518.57 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(thiophen-2-ylmethyl)-1H-indole-7-carboxamide is sourced from PubChem (CID 507851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).