6-chloro-2-(4-methylsulfonylphenyl)-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole

C21H17ClN2O4S2 — CID 155563479

IUPAC6-chloro-2-(4-methylsulfonylphenyl)-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole
SMILESCS(=O)(=O)c1ccc(-c2[nH]c3cc(Cl)ccc3c2C(C[N+](=O)[O-])c2cccs2)cc1
InChIInChI=1S/C21H17ClN2O4S2/c1-30(27,28)15-7-4-13(5-8-15)21-20(16-9-6-14(22)11-18(16)23-21)17(12-24(25)26)19-3-2-10-29-19/h2-11,17,23H,12H2,1H3
InChIKeyUFPUQCFZHNMRLY-UHFFFAOYSA-N
MW460.96 g/mol
LogP5.36
Rot. Bonds6

About 6-chloro-2-(4-methylsulfonylphenyl)-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole

6-chloro-2-(4-methylsulfonylphenyl)-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole (PubChem CID 155563479) has the molecular formula C21H17ClN2O4S2 and a molecular weight of 460.96 g/mol. Its IUPAC name is 6-chloro-2-(4-methylsulfonylphenyl)-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole.

Molecular Properties

Compound Name6-chloro-2-(4-methylsulfonylphenyl)-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole
PubChem CID155563479
Molecular FormulaC21H17ClN2O4S2
Molecular Weight460.96 g/mol
Exact Mass460.03
IUPAC Name6-chloro-2-(4-methylsulfonylphenyl)-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole
SMILESCS(=O)(=O)c1ccc(-c2[nH]c3cc(Cl)ccc3c2C(C[N+](=O)[O-])c2cccs2)cc1
InChIInChI=1S/C21H17ClN2O4S2/c1-30(27,28)15-7-4-13(5-8-15)21-20(16-9-6-14(22)11-18(16)23-21)17(12-24(25)26)19-3-2-10-29-19/h2-11,17,23H,12H2,1H3
InChIKeyUFPUQCFZHNMRLY-UHFFFAOYSA-N
XLogP5.36
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 55.36
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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Related Compounds

3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-1H-indole
CID 7095446
2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole
CID 1185471
2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 5004056
6-chloro-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;6-chloro-2-phenyl-3-[(1R)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;6-chloro-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-thiophen-2-ylpropyl]-1H-indole;6-chloro-2-phenyl-3-[(1R)-3,3,3-trifluoro-1-thiophen-2-ylpropyl]-1H-indole;6-methyl-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;6-methyl-2-phenyl-3-[(1R)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;6-methyl-2-phenyl-3-[(1R)-3,3,3-trifluoro-1-thiophen-2-ylpropyl]-1H-indole
CID 158512955
2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole
CID 162658918
2-(4-fluorophenyl)-3-(2-nitro-1-phenylethyl)-1H-indole
CID 71623048
2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 1144826
2-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole
CID 134466894
6-fluoro-2-(3-fluorophenyl)-3-[1-(2-fluorophenyl)-2-nitroethyl]-1H-indole
CID 155532408
3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
CID 3478948
3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole
CID 162649835
3-[(1R)-2-nitro-1-pyridin-2-ylethyl]-2-phenyl-1H-indole
CID 71605070

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-methylsulfonylphenyl)-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole?
The IUPAC name of 6-chloro-2-(4-methylsulfonylphenyl)-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole (CID 155563479) is 6-chloro-2-(4-methylsulfonylphenyl)-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole.
What is the SMILES notation for 6-chloro-2-(4-methylsulfonylphenyl)-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole?
The canonical SMILES for 6-chloro-2-(4-methylsulfonylphenyl)-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole is CS(=O)(=O)c1ccc(-c2[nH]c3cc(Cl)ccc3c2C(C[N+](=O)[O-])c2cccs2)cc1.
What is the InChIKey of 6-chloro-2-(4-methylsulfonylphenyl)-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole?
The InChIKey is UFPUQCFZHNMRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S2/c1-30(27,28)15-7-4-13(5-8-15)21-20(16-9-6-14(22)11-18(16)23-21)17(12-24(25)26)19-3-2-10-29-19/h2-11,17,23H,12H2,1H3.
What are the key properties of 6-chloro-2-(4-methylsulfonylphenyl)-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole?
6-chloro-2-(4-methylsulfonylphenyl)-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole has a molecular weight of 460.96 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methylsulfonylphenyl)-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indole is sourced from PubChem (CID 155563479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).