1-(benzenesulfonyl)-3-bromoindole-2-carbaldehyde

C15H10BrNO3S — CID 86085897

IUPAC1-(benzenesulfonyl)-3-bromoindole-2-carbaldehyde
SMILESO=Cc1c(Br)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H10BrNO3S/c16-15-12-8-4-5-9-13(12)17(14(15)10-18)21(19,20)11-6-2-1-3-7-11/h1-10H
InChIKeyXDPFSDLDVRXRAK-UHFFFAOYSA-N
MW364.22 g/mol
LogP3.45
Rot. Bonds3

About 1-(benzenesulfonyl)-3-bromoindole-2-carbaldehyde

1-(benzenesulfonyl)-3-bromoindole-2-carbaldehyde (PubChem CID 86085897) has the molecular formula C15H10BrNO3S and a molecular weight of 364.22 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromoindole-2-carbaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-bromoindole-2-carbaldehyde
PubChem CID86085897
Molecular FormulaC15H10BrNO3S
Molecular Weight364.22 g/mol
Exact Mass362.96
IUPAC Name1-(benzenesulfonyl)-3-bromoindole-2-carbaldehyde
SMILESO=Cc1c(Br)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H10BrNO3S/c16-15-12-8-4-5-9-13(12)17(14(15)10-18)21(19,20)11-6-2-1-3-7-11/h1-10H
InChIKeyXDPFSDLDVRXRAK-UHFFFAOYSA-N
XLogP3.45
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-bromoindole-2-carbaldehyde?
The IUPAC name of 1-(benzenesulfonyl)-3-bromoindole-2-carbaldehyde (CID 86085897) is 1-(benzenesulfonyl)-3-bromoindole-2-carbaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)-3-bromoindole-2-carbaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)-3-bromoindole-2-carbaldehyde is O=Cc1c(Br)c2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-bromoindole-2-carbaldehyde?
The InChIKey is XDPFSDLDVRXRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO3S/c16-15-12-8-4-5-9-13(12)17(14(15)10-18)21(19,20)11-6-2-1-3-7-11/h1-10H.
What are the key properties of 1-(benzenesulfonyl)-3-bromoindole-2-carbaldehyde?
1-(benzenesulfonyl)-3-bromoindole-2-carbaldehyde has a molecular weight of 364.22 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-bromoindole-2-carbaldehyde is sourced from PubChem (CID 86085897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).