5-chloro-1-[3-(4-fluoro-3-nitrophenyl)prop-2-enylsulfonyl]indole

C17H12ClFN2O4S — CID 174560989

IUPAC5-chloro-1-[3-(4-fluoro-3-nitrophenyl)prop-2-enylsulfonyl]indole
SMILESO=[N+]([O-])c1cc(C=CCS(=O)(=O)n2ccc3cc(Cl)ccc32)ccc1F
InChIInChI=1S/C17H12ClFN2O4S/c18-14-4-6-16-13(11-14)7-8-20(16)26(24,25)9-1-2-12-3-5-15(19)17(10-12)21(22)23/h1-8,10-11H,9H2
InChIKeyJZKUPOVKILCWIO-UHFFFAOYSA-N
MW394.81 g/mol
LogP4.23
Rot. Bonds5

About 5-chloro-1-[3-(4-fluoro-3-nitrophenyl)prop-2-enylsulfonyl]indole

5-chloro-1-[3-(4-fluoro-3-nitrophenyl)prop-2-enylsulfonyl]indole (PubChem CID 174560989) has the molecular formula C17H12ClFN2O4S and a molecular weight of 394.81 g/mol. Its IUPAC name is 5-chloro-1-[3-(4-fluoro-3-nitrophenyl)prop-2-enylsulfonyl]indole.

Molecular Properties

Compound Name5-chloro-1-[3-(4-fluoro-3-nitrophenyl)prop-2-enylsulfonyl]indole
PubChem CID174560989
Molecular FormulaC17H12ClFN2O4S
Molecular Weight394.81 g/mol
Exact Mass394.02
IUPAC Name5-chloro-1-[3-(4-fluoro-3-nitrophenyl)prop-2-enylsulfonyl]indole
SMILESO=[N+]([O-])c1cc(C=CCS(=O)(=O)n2ccc3cc(Cl)ccc32)ccc1F
InChIInChI=1S/C17H12ClFN2O4S/c18-14-4-6-16-13(11-14)7-8-20(16)26(24,25)9-1-2-12-3-5-15(19)17(10-12)21(22)23/h1-8,10-11H,9H2
InChIKeyJZKUPOVKILCWIO-UHFFFAOYSA-N
XLogP4.23
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[3-(4-fluoro-3-nitrophenyl)prop-2-enylsulfonyl]indole?
The IUPAC name of 5-chloro-1-[3-(4-fluoro-3-nitrophenyl)prop-2-enylsulfonyl]indole (CID 174560989) is 5-chloro-1-[3-(4-fluoro-3-nitrophenyl)prop-2-enylsulfonyl]indole.
What is the SMILES notation for 5-chloro-1-[3-(4-fluoro-3-nitrophenyl)prop-2-enylsulfonyl]indole?
The canonical SMILES for 5-chloro-1-[3-(4-fluoro-3-nitrophenyl)prop-2-enylsulfonyl]indole is O=[N+]([O-])c1cc(C=CCS(=O)(=O)n2ccc3cc(Cl)ccc32)ccc1F.
What is the InChIKey of 5-chloro-1-[3-(4-fluoro-3-nitrophenyl)prop-2-enylsulfonyl]indole?
The InChIKey is JZKUPOVKILCWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O4S/c18-14-4-6-16-13(11-14)7-8-20(16)26(24,25)9-1-2-12-3-5-15(19)17(10-12)21(22)23/h1-8,10-11H,9H2.
What are the key properties of 5-chloro-1-[3-(4-fluoro-3-nitrophenyl)prop-2-enylsulfonyl]indole?
5-chloro-1-[3-(4-fluoro-3-nitrophenyl)prop-2-enylsulfonyl]indole has a molecular weight of 394.81 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[3-(4-fluoro-3-nitrophenyl)prop-2-enylsulfonyl]indole is sourced from PubChem (CID 174560989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).