1-(4-bromophenyl)sulfonyl-5-nitroindole

C14H9BrN2O4S — CID 46890792

IUPAC1-(4-bromophenyl)sulfonyl-5-nitroindole
SMILESO=[N+]([O-])c1ccc2c(ccn2S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C14H9BrN2O4S/c15-11-1-4-13(5-2-11)22(20,21)16-8-7-10-9-12(17(18)19)3-6-14(10)16/h1-9H
InChIKeyODSRSUSCOIGZGZ-UHFFFAOYSA-N
MW381.21 g/mol
LogP3.55
Rot. Bonds3

About 1-(4-bromophenyl)sulfonyl-5-nitroindole

1-(4-bromophenyl)sulfonyl-5-nitroindole (PubChem CID 46890792) has the molecular formula C14H9BrN2O4S and a molecular weight of 381.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-5-nitroindole.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-5-nitroindole
PubChem CID46890792
Molecular FormulaC14H9BrN2O4S
Molecular Weight381.21 g/mol
Exact Mass379.95
IUPAC Name1-(4-bromophenyl)sulfonyl-5-nitroindole
SMILESO=[N+]([O-])c1ccc2c(ccn2S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C14H9BrN2O4S/c15-11-1-4-13(5-2-11)22(20,21)16-8-7-10-9-12(17(18)19)3-6-14(10)16/h1-9H
InChIKeyODSRSUSCOIGZGZ-UHFFFAOYSA-N
XLogP3.55
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 53.55
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 1-(4-bromophenyl)sulfonyl-5-nitroindole?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-5-nitroindole (CID 46890792) is 1-(4-bromophenyl)sulfonyl-5-nitroindole.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-5-nitroindole?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-5-nitroindole is O=[N+]([O-])c1ccc2c(ccn2S(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-5-nitroindole?
The InChIKey is ODSRSUSCOIGZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O4S/c15-11-1-4-13(5-2-11)22(20,21)16-8-7-10-9-12(17(18)19)3-6-14(10)16/h1-9H.
What are the key properties of 1-(4-bromophenyl)sulfonyl-5-nitroindole?
1-(4-bromophenyl)sulfonyl-5-nitroindole has a molecular weight of 381.21 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-5-nitroindole is sourced from PubChem (CID 46890792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).