7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole

C16H15BrINO2S — CID 141393321

IUPAC7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole
SMILESCC1=CC(C)(S(=O)(=O)n2ccc3cccc(Br)c32)CC=C1I
InChIInChI=1S/C16H15BrINO2S/c1-11-10-16(2,8-6-14(11)18)22(20,21)19-9-7-12-4-3-5-13(17)15(12)19/h3-7,9-10H,8H2,1-2H3
InChIKeyBQUFHYFVTJNJPN-UHFFFAOYSA-N
MW492.18 g/mol
LogP5.01
Rot. Bonds2

About 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole

7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole (PubChem CID 141393321) has the molecular formula C16H15BrINO2S and a molecular weight of 492.18 g/mol. Its IUPAC name is 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole.

Molecular Properties

Compound Name7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole
PubChem CID141393321
Molecular FormulaC16H15BrINO2S
Molecular Weight492.18 g/mol
Exact Mass490.91
IUPAC Name7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole
SMILESCC1=CC(C)(S(=O)(=O)n2ccc3cccc(Br)c32)CC=C1I
InChIInChI=1S/C16H15BrINO2S/c1-11-10-16(2,8-6-14(11)18)22(20,21)19-9-7-12-4-3-5-13(17)15(12)19/h3-7,9-10H,8H2,1-2H3
InChIKeyBQUFHYFVTJNJPN-UHFFFAOYSA-N
XLogP5.01
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.18
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole
CID 141393511
7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole
CID 141393380
1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole
CID 141439634
1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole
CID 141436460
1-(benzenesulfonyl)-7-bromoindole
CID 46738223
methyl 1-[4-[(1R,3S)-3-hydroxycyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate
CID 141436367
methyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate
CID 141436440
7-(7-bromoindol-1-yl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 10272608
7-bromo-1-[(E)-prop-1-enyl]indole
CID 119094801
1-methylindole-7-sulfonamide
CID 67982357
7-chloro-1-(2-methylphenyl)sulfonylindole
CID 174453185
7-bromo-1H-indole;7-bromo-1-methylindole
CID 158081765

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole?
The IUPAC name of 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole (CID 141393321) is 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole.
What is the SMILES notation for 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole?
The canonical SMILES for 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole is CC1=CC(C)(S(=O)(=O)n2ccc3cccc(Br)c32)CC=C1I.
What is the InChIKey of 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole?
The InChIKey is BQUFHYFVTJNJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrINO2S/c1-11-10-16(2,8-6-14(11)18)22(20,21)19-9-7-12-4-3-5-13(17)15(12)19/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole?
7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole has a molecular weight of 492.18 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole is sourced from PubChem (CID 141393321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).