1-[1-(3-chlorophenyl)prop-2-enylsulfonyl]-3-(difluoromethyl)-4-nitroindole

C18H13ClF2N2O4S — CID 174792393

IUPAC1-[1-(3-chlorophenyl)prop-2-enylsulfonyl]-3-(difluoromethyl)-4-nitroindole
SMILESC=CC(c1cccc(Cl)c1)S(=O)(=O)n1cc(C(F)F)c2c([N+](=O)[O-])cccc21
InChIInChI=1S/C18H13ClF2N2O4S/c1-2-16(11-5-3-6-12(19)9-11)28(26,27)22-10-13(18(20)21)17-14(22)7-4-8-15(17)23(24)25/h2-10,16,18H,1H2
InChIKeyHRLJVSNIAHWFRC-UHFFFAOYSA-N
MW426.83 g/mol
LogP5.25
Rot. Bonds6

About 1-[1-(3-chlorophenyl)prop-2-enylsulfonyl]-3-(difluoromethyl)-4-nitroindole

1-[1-(3-chlorophenyl)prop-2-enylsulfonyl]-3-(difluoromethyl)-4-nitroindole (PubChem CID 174792393) has the molecular formula C18H13ClF2N2O4S and a molecular weight of 426.83 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)prop-2-enylsulfonyl]-3-(difluoromethyl)-4-nitroindole.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)prop-2-enylsulfonyl]-3-(difluoromethyl)-4-nitroindole
PubChem CID174792393
Molecular FormulaC18H13ClF2N2O4S
Molecular Weight426.83 g/mol
Exact Mass426.03
IUPAC Name1-[1-(3-chlorophenyl)prop-2-enylsulfonyl]-3-(difluoromethyl)-4-nitroindole
SMILESC=CC(c1cccc(Cl)c1)S(=O)(=O)n1cc(C(F)F)c2c([N+](=O)[O-])cccc21
InChIInChI=1S/C18H13ClF2N2O4S/c1-2-16(11-5-3-6-12(19)9-11)28(26,27)22-10-13(18(20)21)17-14(22)7-4-8-15(17)23(24)25/h2-10,16,18H,1H2
InChIKeyHRLJVSNIAHWFRC-UHFFFAOYSA-N
XLogP5.25
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.83
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-4-nitroindole
CID 118648116
2-chloro-1-(difluoromethyl)-3-nitrobenzene
CID 71239400
1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene
CID 63542749
N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide
CID 113479837
1-(difluoromethyl)-2-fluoro-3-nitrobenzene
CID 46311780
methyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate
CID 23397302
N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline
CID 63539785
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one
CID 97067489
6-chloro-5-(difluoromethyl)-3-nitropyridin-2-amine
CID 119012355
N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 118045765
1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene
CID 101125735
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81370984

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)prop-2-enylsulfonyl]-3-(difluoromethyl)-4-nitroindole?
The IUPAC name of 1-[1-(3-chlorophenyl)prop-2-enylsulfonyl]-3-(difluoromethyl)-4-nitroindole (CID 174792393) is 1-[1-(3-chlorophenyl)prop-2-enylsulfonyl]-3-(difluoromethyl)-4-nitroindole.
What is the SMILES notation for 1-[1-(3-chlorophenyl)prop-2-enylsulfonyl]-3-(difluoromethyl)-4-nitroindole?
The canonical SMILES for 1-[1-(3-chlorophenyl)prop-2-enylsulfonyl]-3-(difluoromethyl)-4-nitroindole is C=CC(c1cccc(Cl)c1)S(=O)(=O)n1cc(C(F)F)c2c([N+](=O)[O-])cccc21.
What is the InChIKey of 1-[1-(3-chlorophenyl)prop-2-enylsulfonyl]-3-(difluoromethyl)-4-nitroindole?
The InChIKey is HRLJVSNIAHWFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2O4S/c1-2-16(11-5-3-6-12(19)9-11)28(26,27)22-10-13(18(20)21)17-14(22)7-4-8-15(17)23(24)25/h2-10,16,18H,1H2.
What are the key properties of 1-[1-(3-chlorophenyl)prop-2-enylsulfonyl]-3-(difluoromethyl)-4-nitroindole?
1-[1-(3-chlorophenyl)prop-2-enylsulfonyl]-3-(difluoromethyl)-4-nitroindole has a molecular weight of 426.83 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)prop-2-enylsulfonyl]-3-(difluoromethyl)-4-nitroindole is sourced from PubChem (CID 174792393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).