1-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]phenyl]-3-chloropropan-2-one

C23H18ClFN2O3S — CID 160618600

IUPAC1-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]phenyl]-3-chloropropan-2-one
SMILESNc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cc1CC(=O)CCl
InChIInChI=1S/C23H18ClFN2O3S/c24-13-18(28)11-16-10-15(6-9-22(16)26)21-14-27(23-12-17(25)7-8-20(21)23)31(29,30)19-4-2-1-3-5-19/h1-10,12,14H,11,13,26H2
InChIKeySGUCEOSRURJSIY-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.62
Rot. Bonds6

About 1-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]phenyl]-3-chloropropan-2-one

1-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]phenyl]-3-chloropropan-2-one (PubChem CID 160618600) has the molecular formula C23H18ClFN2O3S and a molecular weight of 456.93 g/mol. Its IUPAC name is 1-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]phenyl]-3-chloropropan-2-one.

Molecular Properties

Compound Name1-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]phenyl]-3-chloropropan-2-one
PubChem CID160618600
Molecular FormulaC23H18ClFN2O3S
Molecular Weight456.93 g/mol
Exact Mass456.07
IUPAC Name1-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]phenyl]-3-chloropropan-2-one
SMILESNc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cc1CC(=O)CCl
InChIInChI=1S/C23H18ClFN2O3S/c24-13-18(28)11-16-10-15(6-9-22(16)26)21-14-27(23-12-17(25)7-8-20(21)23)31(29,30)19-4-2-1-3-5-19/h1-10,12,14H,11,13,26H2
InChIKeySGUCEOSRURJSIY-UHFFFAOYSA-N
XLogP4.62
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]phenyl]-3-chloropropan-2-one?
The IUPAC name of 1-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]phenyl]-3-chloropropan-2-one (CID 160618600) is 1-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]phenyl]-3-chloropropan-2-one.
What is the SMILES notation for 1-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]phenyl]-3-chloropropan-2-one?
The canonical SMILES for 1-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]phenyl]-3-chloropropan-2-one is Nc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cc1CC(=O)CCl.
What is the InChIKey of 1-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]phenyl]-3-chloropropan-2-one?
The InChIKey is SGUCEOSRURJSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O3S/c24-13-18(28)11-16-10-15(6-9-22(16)26)21-14-27(23-12-17(25)7-8-20(21)23)31(29,30)19-4-2-1-3-5-19/h1-10,12,14H,11,13,26H2.
What are the key properties of 1-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]phenyl]-3-chloropropan-2-one?
1-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]phenyl]-3-chloropropan-2-one has a molecular weight of 456.93 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]phenyl]-3-chloropropan-2-one is sourced from PubChem (CID 160618600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).