methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate

C25H22FN3O5 — CID 72503299

IUPACmethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C25H22FN3O5/c1-34-20(30)10-8-16-7-9-19(26)21-18(15-27-22(16)21)23(31)25(33)29-13-11-28(12-14-29)24(32)17-5-3-2-4-6-17/h2-10,15,27H,11-14H2,1H3
InChIKeyAWJJGYKWMLEWHX-UHFFFAOYSA-N
MW463.47 g/mol
LogP2.66
Rot. Bonds5

About methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate

methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate (PubChem CID 72503299) has the molecular formula C25H22FN3O5 and a molecular weight of 463.47 g/mol. Its IUPAC name is methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate
PubChem CID72503299
Molecular FormulaC25H22FN3O5
Molecular Weight463.47 g/mol
Exact Mass463.15
IUPAC Namemethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C25H22FN3O5/c1-34-20(30)10-8-16-7-9-19(26)21-18(15-27-22(16)21)23(31)25(33)29-13-11-28(12-14-29)24(32)17-5-3-2-4-6-17/h2-10,15,27H,11-14H2,1H3
InChIKeyAWJJGYKWMLEWHX-UHFFFAOYSA-N
XLogP2.66
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-fluoro-1H-indole-4-carbonitrile
CID 44573676
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N'-bis(methylamino)-1H-indole-7-carboximidamide
CID 72506343
1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506250
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-3-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507824
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid
CID 18519750
ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate
CID 10186186
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione;N-ethylformamide;morpholine
CID 142107713
N'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide
CID 142107599
[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl] N-(1,3-benzothiazol-2-yl)carbamate
CID 87993335
1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506247

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate?
The IUPAC name of methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate (CID 72503299) is methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate is COC(=O)C=Cc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate?
The InChIKey is AWJJGYKWMLEWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5/c1-34-20(30)10-8-16-7-9-19(26)21-18(15-27-22(16)21)23(31)25(33)29-13-11-28(12-14-29)24(32)17-5-3-2-4-6-17/h2-10,15,27H,11-14H2,1H3.
What are the key properties of methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate?
methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate has a molecular weight of 463.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate is sourced from PubChem (CID 72503299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).