3-[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione

C24H18FN3O4 — CID 16755728

IUPAC3-[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione
SMILESO=C(C(=O)N1CCN(c2c(-c3ccccc3)c(=O)c2=O)CC1)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C24H18FN3O4/c25-16-7-4-8-17-19(16)15(13-26-17)21(29)24(32)28-11-9-27(10-12-28)20-18(22(30)23(20)31)14-5-2-1-3-6-14/h1-8,13,26H,9-12H2
InChIKeyAHEVLLJQZQFWEW-UHFFFAOYSA-N
MW431.42 g/mol
LogP2.10
Rot. Bonds4

About 3-[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione

3-[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione (PubChem CID 16755728) has the molecular formula C24H18FN3O4 and a molecular weight of 431.42 g/mol. Its IUPAC name is 3-[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione
PubChem CID16755728
Molecular FormulaC24H18FN3O4
Molecular Weight431.42 g/mol
Exact Mass431.13
IUPAC Name3-[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione
SMILESO=C(C(=O)N1CCN(c2c(-c3ccccc3)c(=O)c2=O)CC1)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C24H18FN3O4/c25-16-7-4-8-17-19(16)15(13-26-17)21(29)24(32)28-11-9-27(10-12-28)20-18(22(30)23(20)31)14-5-2-1-3-6-14/h1-8,13,26H,9-12H2
InChIKeyAHEVLLJQZQFWEW-UHFFFAOYSA-N
XLogP2.10
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852039
(NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide
CID 16729440
methyl N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamate
CID 71075816
3-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]-1,1-dimethylurea
CID 71075836
1-(4-benzoyl-3-ethylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 45485474
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506286
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7087091
1-(4-benzoyl-2-tert-butylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 45485470
2-(4-fluoro-1H-indole-3-carbonyl)benzoic acid
CID 82782160
1-(4-benzoyl-2-hydroxy-3-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 139938604
1-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 113208063
1-(4-fluoro-1H-indol-3-yl)-2-phenylethanone
CID 82792772

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione (CID 16755728) is 3-[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione is O=C(C(=O)N1CCN(c2c(-c3ccccc3)c(=O)c2=O)CC1)c1c[nH]c2cccc(F)c12.
What is the InChIKey of 3-[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione?
The InChIKey is AHEVLLJQZQFWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4/c25-16-7-4-8-17-19(16)15(13-26-17)21(29)24(32)28-11-9-27(10-12-28)20-18(22(30)23(20)31)14-5-2-1-3-6-14/h1-8,13,26H,9-12H2.
What are the key properties of 3-[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione?
3-[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione has a molecular weight of 431.42 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 16755728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).