6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole

C11H10N2O4S — CID 67441758

IUPAC6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole
SMILESCS(=O)(=O)c1ccc2c(/C=C/[N+](=O)[O-])c[nH]c2c1
InChIInChI=1S/C11H10N2O4S/c1-18(16,17)9-2-3-10-8(4-5-13(14)15)7-12-11(10)6-9/h2-7,12H,1H3/b5-4+
InChIKeySGPVMDCHCMZYDW-SNAWJCMRSA-N
MW266.28 g/mol
LogP1.82
Rot. Bonds3

About 6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole

6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole (PubChem CID 67441758) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is 6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole.

Molecular Properties

Compound Name6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole
PubChem CID67441758
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole
SMILESCS(=O)(=O)c1ccc2c(/C=C/[N+](=O)[O-])c[nH]c2c1
InChIInChI=1S/C11H10N2O4S/c1-18(16,17)9-2-3-10-8(4-5-13(14)15)7-12-11(10)6-9/h2-7,12H,1H3/b5-4+
InChIKeySGPVMDCHCMZYDW-SNAWJCMRSA-N
XLogP1.82
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole?
The IUPAC name of 6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole (CID 67441758) is 6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole.
What is the SMILES notation for 6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole?
The canonical SMILES for 6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole is CS(=O)(=O)c1ccc2c(/C=C/[N+](=O)[O-])c[nH]c2c1.
What is the InChIKey of 6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole?
The InChIKey is SGPVMDCHCMZYDW-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-18(16,17)9-2-3-10-8(4-5-13(14)15)7-12-11(10)6-9/h2-7,12H,1H3/b5-4+.
What are the key properties of 6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole?
6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole has a molecular weight of 266.28 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole is sourced from PubChem (CID 67441758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).