3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide

C26H22FN5O5 — CID 507858

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)on1
InChIInChI=1S/C26H22FN5O5/c1-15-13-20(37-30-15)29-24(34)17-7-8-19(27)21-18(14-28-22(17)21)23(33)26(36)32-11-9-31(10-12-32)25(35)16-5-3-2-4-6-16/h2-8,13-14,28H,9-12H2,1H3,(H,29,34)
InChIKeyOVXDQOLMORJYCT-UHFFFAOYSA-N
MW503.49 g/mol
LogP3.02
Rot. Bonds5

About 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide (PubChem CID 507858) has the molecular formula C26H22FN5O5 and a molecular weight of 503.49 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide
PubChem CID507858
Molecular FormulaC26H22FN5O5
Molecular Weight503.49 g/mol
Exact Mass503.16
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)on1
InChIInChI=1S/C26H22FN5O5/c1-15-13-20(37-30-15)29-24(34)17-7-8-19(27)21-18(14-28-22(17)21)23(33)26(36)32-11-9-31(10-12-32)25(35)16-5-3-2-4-6-16/h2-8,13-14,28H,9-12H2,1H3,(H,29,34)
InChIKeyOVXDQOLMORJYCT-UHFFFAOYSA-N
XLogP3.02
TPSA128.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507812
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
CID 507868
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone
CID 44408051
6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 141745660
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 57392014
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(3-pyridyl)-1H-indole-7-carboxamide
CID 507856
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-N-(2-dimethylaminoethyl)-4-fluoro-1H-indole-7-carboxamide
CID 507863
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(4-pyridyl)-1H-indole-7-carboxamide
CID 507864
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-methoxy-1H-indole-7-carboxamide
CID 507866
N-(2-aminoethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507934
4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxamide
CID 507953
4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxo-acetyl]-1H-indole-7-carboxamide
CID 507955

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide (CID 507858) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide is Cc1cc(NC(=O)c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)on1.
What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide?
The InChIKey is OVXDQOLMORJYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O5/c1-15-13-20(37-30-15)29-24(34)17-7-8-19(27)21-18(14-28-22(17)21)23(33)26(36)32-11-9-31(10-12-32)25(35)16-5-3-2-4-6-16/h2-8,13-14,28H,9-12H2,1H3,(H,29,34).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide has a molecular weight of 503.49 g/mol, XLogP of 3.02, 5 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-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 507858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).