1-[5-(2,6-dichloro-4-nitrophenoxy)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-methylpropan-1-one

C25H20Cl2N2O6S — CID 155268336

IUPAC1-[5-(2,6-dichloro-4-nitrophenoxy)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-methylpropan-1-one
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)C(C)C)c3cc(Oc4c(Cl)cc([N+](=O)[O-])cc4Cl)ccc32)cc1
InChIInChI=1S/C25H20Cl2N2O6S/c1-14(2)24(30)20-13-28(36(33,34)18-7-4-15(3)5-8-18)23-9-6-17(12-19(20)23)35-25-21(26)10-16(29(31)32)11-22(25)27/h4-14H,1-3H3
InChIKeyJOIGESCUCODAOK-UHFFFAOYSA-N
MW547.42 g/mol
LogP7.03
Rot. Bonds7

About 1-[5-(2,6-dichloro-4-nitrophenoxy)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-methylpropan-1-one

1-[5-(2,6-dichloro-4-nitrophenoxy)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-methylpropan-1-one (PubChem CID 155268336) has the molecular formula C25H20Cl2N2O6S and a molecular weight of 547.42 g/mol. Its IUPAC name is 1-[5-(2,6-dichloro-4-nitrophenoxy)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-(2,6-dichloro-4-nitrophenoxy)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-methylpropan-1-one
PubChem CID155268336
Molecular FormulaC25H20Cl2N2O6S
Molecular Weight547.42 g/mol
Exact Mass546.04
IUPAC Name1-[5-(2,6-dichloro-4-nitrophenoxy)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-methylpropan-1-one
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)C(C)C)c3cc(Oc4c(Cl)cc([N+](=O)[O-])cc4Cl)ccc32)cc1
InChIInChI=1S/C25H20Cl2N2O6S/c1-14(2)24(30)20-13-28(36(33,34)18-7-4-15(3)5-8-18)23-9-6-17(12-19(20)23)35-25-21(26)10-16(29(31)32)11-22(25)27/h4-14H,1-3H3
InChIKeyJOIGESCUCODAOK-UHFFFAOYSA-N
XLogP7.03
TPSA108.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.42
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[5-(2,6-dichloro-4-nitrophenoxy)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[5-(2,6-dichloro-4-nitrophenoxy)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-methylpropan-1-one (CID 155268336) is 1-[5-(2,6-dichloro-4-nitrophenoxy)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-(2,6-dichloro-4-nitrophenoxy)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[5-(2,6-dichloro-4-nitrophenoxy)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-methylpropan-1-one is Cc1ccc(S(=O)(=O)n2cc(C(=O)C(C)C)c3cc(Oc4c(Cl)cc([N+](=O)[O-])cc4Cl)ccc32)cc1.
What is the InChIKey of 1-[5-(2,6-dichloro-4-nitrophenoxy)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-methylpropan-1-one?
The InChIKey is JOIGESCUCODAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O6S/c1-14(2)24(30)20-13-28(36(33,34)18-7-4-15(3)5-8-18)23-9-6-17(12-19(20)23)35-25-21(26)10-16(29(31)32)11-22(25)27/h4-14H,1-3H3.
What are the key properties of 1-[5-(2,6-dichloro-4-nitrophenoxy)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-methylpropan-1-one?
1-[5-(2,6-dichloro-4-nitrophenoxy)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-methylpropan-1-one has a molecular weight of 547.42 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,6-dichloro-4-nitrophenoxy)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 155268336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).