N-[2-bromo-4-(methylsulfonylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine

C21H28BrN3O3SSi — CID 140700601

IUPACN-[2-bromo-4-(methylsulfonylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine
SMILESC[Si](C)(C)CCOCn1ncc2cc(Nc3ccc(CS(C)(=O)=O)cc3Br)ccc21
InChIInChI=1S/C21H28BrN3O3SSi/c1-29(26,27)14-16-5-7-20(19(22)11-16)24-18-6-8-21-17(12-18)13-23-25(21)15-28-9-10-30(2,3)4/h5-8,11-13,24H,9-10,14-15H2,1-4H3
InChIKeyRVPGGESSWFXSRF-UHFFFAOYSA-N
MW510.53 g/mol
LogP5.40
Rot. Bonds9

About N-[2-bromo-4-(methylsulfonylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine

N-[2-bromo-4-(methylsulfonylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine (PubChem CID 140700601) has the molecular formula C21H28BrN3O3SSi and a molecular weight of 510.53 g/mol. Its IUPAC name is N-[2-bromo-4-(methylsulfonylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine.

Molecular Properties

Compound NameN-[2-bromo-4-(methylsulfonylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine
PubChem CID140700601
Molecular FormulaC21H28BrN3O3SSi
Molecular Weight510.53 g/mol
Exact Mass509.08
IUPAC NameN-[2-bromo-4-(methylsulfonylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine
SMILESC[Si](C)(C)CCOCn1ncc2cc(Nc3ccc(CS(C)(=O)=O)cc3Br)ccc21
InChIInChI=1S/C21H28BrN3O3SSi/c1-29(26,27)14-16-5-7-20(19(22)11-16)24-18-6-8-21-17(12-18)13-23-25(21)15-28-9-10-30(2,3)4/h5-8,11-13,24H,9-10,14-15H2,1-4H3
InChIKeyRVPGGESSWFXSRF-UHFFFAOYSA-N
XLogP5.40
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(methylsulfonylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine?
The IUPAC name of N-[2-bromo-4-(methylsulfonylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine (CID 140700601) is N-[2-bromo-4-(methylsulfonylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine.
What is the SMILES notation for N-[2-bromo-4-(methylsulfonylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine?
The canonical SMILES for N-[2-bromo-4-(methylsulfonylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine is C[Si](C)(C)CCOCn1ncc2cc(Nc3ccc(CS(C)(=O)=O)cc3Br)ccc21.
What is the InChIKey of N-[2-bromo-4-(methylsulfonylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine?
The InChIKey is RVPGGESSWFXSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O3SSi/c1-29(26,27)14-16-5-7-20(19(22)11-16)24-18-6-8-21-17(12-18)13-23-25(21)15-28-9-10-30(2,3)4/h5-8,11-13,24H,9-10,14-15H2,1-4H3.
What are the key properties of N-[2-bromo-4-(methylsulfonylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine?
N-[2-bromo-4-(methylsulfonylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine has a molecular weight of 510.53 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(methylsulfonylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine is sourced from PubChem (CID 140700601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).