1-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]-1-[3-(2-methylsulfonylethoxy)phenyl]hydrazine

C22H23N5O4S — CID 90291334

IUPAC1-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]-1-[3-(2-methylsulfonylethoxy)phenyl]hydrazine
SMILESCc1cc2cc(Oc3ccnc(N(N)c4cccc(OCCS(C)(=O)=O)c4)n3)ccc2[nH]1
InChIInChI=1S/C22H23N5O4S/c1-15-12-16-13-19(6-7-20(16)25-15)31-21-8-9-24-22(26-21)27(23)17-4-3-5-18(14-17)30-10-11-32(2,28)29/h3-9,12-14,25H,10-11,23H2,1-2H3
InChIKeyMYYJZMVCSZXRLG-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.49
Rot. Bonds8

About 1-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]-1-[3-(2-methylsulfonylethoxy)phenyl]hydrazine

1-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]-1-[3-(2-methylsulfonylethoxy)phenyl]hydrazine (PubChem CID 90291334) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 1-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]-1-[3-(2-methylsulfonylethoxy)phenyl]hydrazine.

Molecular Properties

Compound Name1-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]-1-[3-(2-methylsulfonylethoxy)phenyl]hydrazine
PubChem CID90291334
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name1-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]-1-[3-(2-methylsulfonylethoxy)phenyl]hydrazine
SMILESCc1cc2cc(Oc3ccnc(N(N)c4cccc(OCCS(C)(=O)=O)c4)n3)ccc2[nH]1
InChIInChI=1S/C22H23N5O4S/c1-15-12-16-13-19(6-7-20(16)25-15)31-21-8-9-24-22(26-21)27(23)17-4-3-5-18(14-17)30-10-11-32(2,28)29/h3-9,12-14,25H,10-11,23H2,1-2H3
InChIKeyMYYJZMVCSZXRLG-UHFFFAOYSA-N
XLogP3.49
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]-1-[3-(2-methylsulfonylethoxy)phenyl]hydrazine?
The IUPAC name of 1-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]-1-[3-(2-methylsulfonylethoxy)phenyl]hydrazine (CID 90291334) is 1-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]-1-[3-(2-methylsulfonylethoxy)phenyl]hydrazine.
What is the SMILES notation for 1-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]-1-[3-(2-methylsulfonylethoxy)phenyl]hydrazine?
The canonical SMILES for 1-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]-1-[3-(2-methylsulfonylethoxy)phenyl]hydrazine is Cc1cc2cc(Oc3ccnc(N(N)c4cccc(OCCS(C)(=O)=O)c4)n3)ccc2[nH]1.
What is the InChIKey of 1-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]-1-[3-(2-methylsulfonylethoxy)phenyl]hydrazine?
The InChIKey is MYYJZMVCSZXRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-15-12-16-13-19(6-7-20(16)25-15)31-21-8-9-24-22(26-21)27(23)17-4-3-5-18(14-17)30-10-11-32(2,28)29/h3-9,12-14,25H,10-11,23H2,1-2H3.
What are the key properties of 1-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]-1-[3-(2-methylsulfonylethoxy)phenyl]hydrazine?
1-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]-1-[3-(2-methylsulfonylethoxy)phenyl]hydrazine has a molecular weight of 453.52 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]-1-[3-(2-methylsulfonylethoxy)phenyl]hydrazine is sourced from PubChem (CID 90291334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).