2-fluoro-N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide

C25H18FN3O3S — CID 19058369

IUPAC2-fluoro-N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide
SMILESO=C(Nc1cccc(SC2CC(=O)N(c3ccc4cc[nH]c4c3)C2=O)c1)c1ccccc1F
InChIInChI=1S/C25H18FN3O3S/c26-20-7-2-1-6-19(20)24(31)28-16-4-3-5-18(12-16)33-22-14-23(30)29(25(22)32)17-9-8-15-10-11-27-21(15)13-17/h1-13,22,27H,14H2,(H,28,31)
InChIKeyBKWILXAFGVVDHL-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.98
Rot. Bonds5

About 2-fluoro-N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide

2-fluoro-N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide (PubChem CID 19058369) has the molecular formula C25H18FN3O3S and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-fluoro-N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide
PubChem CID19058369
Molecular FormulaC25H18FN3O3S
Molecular Weight459.50 g/mol
Exact Mass459.11
IUPAC Name2-fluoro-N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide
SMILESO=C(Nc1cccc(SC2CC(=O)N(c3ccc4cc[nH]c4c3)C2=O)c1)c1ccccc1F
InChIInChI=1S/C25H18FN3O3S/c26-20-7-2-1-6-19(20)24(31)28-16-4-3-5-18(12-16)33-22-14-23(30)29(25(22)32)17-9-8-15-10-11-27-21(15)13-17/h1-13,22,27H,14H2,(H,28,31)
InChIKeyBKWILXAFGVVDHL-UHFFFAOYSA-N
XLogP4.98
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 19058383
N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 19058365
N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide
CID 19058375
1-(1H-indol-6-yl)-3-phenylsulfanylpyrrolidine-2,5-dione
CID 19058537
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide
CID 23099963
2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 19058038
N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
CID 19057598
1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 99129536
1-[3-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19057700
2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-N-phenylbenzamide
CID 5263445
N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 23098692
N-(3-methylsulfanylphenyl)-1H-indole-6-carboxamide
CID 39709233

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide (CID 19058369) is 2-fluoro-N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide is O=C(Nc1cccc(SC2CC(=O)N(c3ccc4cc[nH]c4c3)C2=O)c1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide?
The InChIKey is BKWILXAFGVVDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3S/c26-20-7-2-1-6-19(20)24(31)28-16-4-3-5-18(12-16)33-22-14-23(30)29(25(22)32)17-9-8-15-10-11-27-21(15)13-17/h1-13,22,27H,14H2,(H,28,31).
What are the key properties of 2-fluoro-N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide?
2-fluoro-N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide has a molecular weight of 459.50 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 19058369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).