4-[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine

C19H11BrF3N5O4S — CID 118737103

IUPAC4-[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2cn(S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccc(Br)cc23)n1
InChIInChI=1S/C19H11BrF3N5O4S/c20-11-2-3-15-12(8-11)13(14-5-6-25-18(24)26-14)9-27(15)33(31,32)17-4-1-10(19(21,22)23)7-16(17)28(29)30/h1-9H,(H2,24,25,26)
InChIKeyXZKOEECWYVUHSS-UHFFFAOYSA-N
MW542.29 g/mol
LogP4.61
Rot. Bonds4

About 4-[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine

4-[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine (PubChem CID 118737103) has the molecular formula C19H11BrF3N5O4S and a molecular weight of 542.29 g/mol. Its IUPAC name is 4-[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine
PubChem CID118737103
Molecular FormulaC19H11BrF3N5O4S
Molecular Weight542.29 g/mol
Exact Mass540.97
IUPAC Name4-[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2cn(S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccc(Br)cc23)n1
InChIInChI=1S/C19H11BrF3N5O4S/c20-11-2-3-15-12(8-11)13(14-5-6-25-18(24)26-14)9-27(15)33(31,32)17-4-1-10(19(21,22)23)7-16(17)28(29)30/h1-9H,(H2,24,25,26)
InChIKeyXZKOEECWYVUHSS-UHFFFAOYSA-N
XLogP4.61
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.29
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine (CID 118737103) is 4-[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine is Nc1nccc(-c2cn(S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccc(Br)cc23)n1.
What is the InChIKey of 4-[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine?
The InChIKey is XZKOEECWYVUHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrF3N5O4S/c20-11-2-3-15-12(8-11)13(14-5-6-25-18(24)26-14)9-27(15)33(31,32)17-4-1-10(19(21,22)23)7-16(17)28(29)30/h1-9H,(H2,24,25,26).
What are the key properties of 4-[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine?
4-[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine has a molecular weight of 542.29 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 118737103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).