[2-(diethylamino)-2-oxoethyl] 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate

C31H31FN6O6 — CID 507997

IUPAC[2-(diethylamino)-2-oxoethyl] 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate
SMILESCCN(CC)C(=O)COC(=O)c1cc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C31H31FN6O6/c1-3-36(4-2)25(39)18-44-31(43)24-16-23(34-35-24)20-10-11-22(32)26-21(17-33-27(20)26)28(40)30(42)38-14-12-37(13-15-38)29(41)19-8-6-5-7-9-19/h5-11,16-17,33H,3-4,12-15,18H2,1-2H3,(H,34,35)
InChIKeyVKUXSLWXHRPHPG-UHFFFAOYSA-N
MW602.62 g/mol
LogP2.89
Rot. Bonds9

About [2-(diethylamino)-2-oxoethyl] 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate

[2-(diethylamino)-2-oxoethyl] 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate (PubChem CID 507997) has the molecular formula C31H31FN6O6 and a molecular weight of 602.62 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate
PubChem CID507997
Molecular FormulaC31H31FN6O6
Molecular Weight602.62 g/mol
Exact Mass602.23
IUPAC Name[2-(diethylamino)-2-oxoethyl] 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate
SMILESCCN(CC)C(=O)COC(=O)c1cc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C31H31FN6O6/c1-3-36(4-2)25(39)18-44-31(43)24-16-23(34-35-24)20-10-11-22(32)26-21(17-33-27(20)26)28(40)30(42)38-14-12-37(13-15-38)29(41)19-8-6-5-7-9-19/h5-11,16-17,33H,3-4,12-15,18H2,1-2H3,(H,34,35)
InChIKeyVKUXSLWXHRPHPG-UHFFFAOYSA-N
XLogP2.89
TPSA148.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.62
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(diethylamino)-2-oxoethyl] 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-oxazol-2-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507881
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3,4-oxadiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507901
ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
CID 15958783
ethyl 5-{1-methyl-3-[(pyridin-4-ylmethyl)carbamoyl]-1H-pyrazol-5-yl}-1H-indole-2-carboxylate
CID 45377564
ethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate
CID 45377703
5-[4-(methoxymethyl)-3-pyridinyl]-N-(oxan-4-ylmethyl)-1H-indazole-3-carboxamide
CID 146254731
N-(2-phenylmethoxypropyl)-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127047620
methyl 3-[[1-(2-hydroxyethyl)-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-indole-7-carboxylate
CID 118933253
US8785489, ethyl 5-(3-{[4-(2-methoxy-2-oxoethyl)benzyl]carbamoyl}-1-methyl-1H-pyrazol-5-yl)-1H-indole-2-carboxylate
CID 45377282
benzyl 5-oxo-6-[(3-pyridin-4-yl-1H-indazole-5-carbonyl)amino]-1,4-diazepane-1-carboxylate
CID 89509189
methyl 3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylate
CID 70690937
Methyl 3-[(4-benzoylpiperazin-1-yl)(oxo)acetyl]-4-fluoro-1H-indole-7-carboxylate
CID 59058891

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate (CID 507997) is [2-(diethylamino)-2-oxoethyl] 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate is CCN(CC)C(=O)COC(=O)c1cc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate?
The InChIKey is VKUXSLWXHRPHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O6/c1-3-36(4-2)25(39)18-44-31(43)24-16-23(34-35-24)20-10-11-22(32)26-21(17-33-27(20)26)28(40)30(42)38-14-12-37(13-15-38)29(41)19-8-6-5-7-9-19/h5-11,16-17,33H,3-4,12-15,18H2,1-2H3,(H,34,35).
What are the key properties of [2-(diethylamino)-2-oxoethyl] 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate?
[2-(diethylamino)-2-oxoethyl] 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate has a molecular weight of 602.62 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 507997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).