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

C29H22FN5O4S — CID 507921

IUPACN-(1,3-benzothiazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C29H22FN5O4S/c30-20-11-10-18(26(37)33-29-32-21-8-4-5-9-22(21)40-29)24-23(20)19(16-31-24)25(36)28(39)35-14-12-34(13-15-35)27(38)17-6-2-1-3-7-17/h1-11,16,31H,12-15H2,(H,32,33,37)
InChIKeyGWCYBJBEDIWCKQ-UHFFFAOYSA-N
MW555.59 g/mol
LogP4.34
Rot. Bonds5

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

N-(1,3-benzothiazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide (PubChem CID 507921) has the molecular formula C29H22FN5O4S and a molecular weight of 555.59 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide
PubChem CID507921
Molecular FormulaC29H22FN5O4S
Molecular Weight555.59 g/mol
Exact Mass555.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C29H22FN5O4S/c30-20-11-10-18(26(37)33-29-32-21-8-4-5-9-22(21)40-29)24-23(20)19(16-31-24)25(36)28(39)35-14-12-34(13-15-35)27(38)17-6-2-1-3-7-17/h1-11,16,31H,12-15H2,(H,32,33,37)
InChIKeyGWCYBJBEDIWCKQ-UHFFFAOYSA-N
XLogP4.34
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.59
LogP ≤ 54.34
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-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-(3-thienyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507830
N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507859
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(2-pyridyl)-1H-indole-7-carboxamide
CID 507860
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-thiazol-2-yl-1H-indole-7-carboxamide
CID 507919
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(1,3,4-thiadiazol-2-yl)-1H-indole-7-carboxamide
CID 507920
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-thiazol-2-yl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280251
Indole-based 6-membered lactam, 3b
CID 44143545
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(2-thienylmethyl)-1H-indole-7-carboxamide
CID 507851
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-(4-methylthiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280250
2-(1H-indol-3-yl)-2-oxo-N-(2-thiazolyl)acetamide
CID 2174681

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide (CID 507921) is N-(1,3-benzothiazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide is O=C(Nc1nc2ccccc2s1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
The InChIKey is GWCYBJBEDIWCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN5O4S/c30-20-11-10-18(26(37)33-29-32-21-8-4-5-9-22(21)40-29)24-23(20)19(16-31-24)25(36)28(39)35-14-12-34(13-15-35)27(38)17-6-2-1-3-7-17/h1-11,16,31H,12-15H2,(H,32,33,37).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
N-(1,3-benzothiazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide has a molecular weight of 555.59 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide is sourced from PubChem (CID 507921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).