4-benzylsulfonyl-2-(4-methoxyphenyl)-6-nitro-1H-indole

C22H18N2O5S — CID 11101899

IUPAC4-benzylsulfonyl-2-(4-methoxyphenyl)-6-nitro-1H-indole
SMILESCOc1ccc(-c2cc3c(S(=O)(=O)Cc4ccccc4)cc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C22H18N2O5S/c1-29-18-9-7-16(8-10-18)20-13-19-21(23-20)11-17(24(25)26)12-22(19)30(27,28)14-15-5-3-2-4-6-15/h2-13,23H,14H2,1H3
InChIKeyHGSVDIKHLMRQOY-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.73
Rot. Bonds6

About 4-benzylsulfonyl-2-(4-methoxyphenyl)-6-nitro-1H-indole

4-benzylsulfonyl-2-(4-methoxyphenyl)-6-nitro-1H-indole (PubChem CID 11101899) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-benzylsulfonyl-2-(4-methoxyphenyl)-6-nitro-1H-indole.

Molecular Properties

Compound Name4-benzylsulfonyl-2-(4-methoxyphenyl)-6-nitro-1H-indole
PubChem CID11101899
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name4-benzylsulfonyl-2-(4-methoxyphenyl)-6-nitro-1H-indole
SMILESCOc1ccc(-c2cc3c(S(=O)(=O)Cc4ccccc4)cc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C22H18N2O5S/c1-29-18-9-7-16(8-10-18)20-13-19-21(23-20)11-17(24(25)26)12-22(19)30(27,28)14-15-5-3-2-4-6-15/h2-13,23H,14H2,1H3
InChIKeyHGSVDIKHLMRQOY-UHFFFAOYSA-N
XLogP4.73
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.73
H-Bond Donors ≤ 51
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 4-benzylsulfonyl-2-(4-methoxyphenyl)-6-nitro-1H-indole?
The IUPAC name of 4-benzylsulfonyl-2-(4-methoxyphenyl)-6-nitro-1H-indole (CID 11101899) is 4-benzylsulfonyl-2-(4-methoxyphenyl)-6-nitro-1H-indole.
What is the SMILES notation for 4-benzylsulfonyl-2-(4-methoxyphenyl)-6-nitro-1H-indole?
The canonical SMILES for 4-benzylsulfonyl-2-(4-methoxyphenyl)-6-nitro-1H-indole is COc1ccc(-c2cc3c(S(=O)(=O)Cc4ccccc4)cc([N+](=O)[O-])cc3[nH]2)cc1.
What is the InChIKey of 4-benzylsulfonyl-2-(4-methoxyphenyl)-6-nitro-1H-indole?
The InChIKey is HGSVDIKHLMRQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-29-18-9-7-16(8-10-18)20-13-19-21(23-20)11-17(24(25)26)12-22(19)30(27,28)14-15-5-3-2-4-6-15/h2-13,23H,14H2,1H3.
What are the key properties of 4-benzylsulfonyl-2-(4-methoxyphenyl)-6-nitro-1H-indole?
4-benzylsulfonyl-2-(4-methoxyphenyl)-6-nitro-1H-indole has a molecular weight of 422.46 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-2-(4-methoxyphenyl)-6-nitro-1H-indole is sourced from PubChem (CID 11101899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).