3-[3-(nitrosomethyl)-5-propan-2-yloxyphenyl]-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine

C23H21N3O4S — CID 123863540

IUPAC3-[3-(nitrosomethyl)-5-propan-2-yloxyphenyl]-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine
SMILESCC(C)Oc1cc(CN=O)cc(-c2cn(SOOc3ccccc3)c3ncccc23)c1
InChIInChI=1S/C23H21N3O4S/c1-16(2)28-20-12-17(14-25-27)11-18(13-20)22-15-26(23-21(22)9-6-10-24-23)31-30-29-19-7-4-3-5-8-19/h3-13,15-16H,14H2,1-2H3
InChIKeyJFSSVFQWJUUYCS-UHFFFAOYSA-N
MW435.51 g/mol
LogP6.18
Rot. Bonds9

About 3-[3-(nitrosomethyl)-5-propan-2-yloxyphenyl]-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine

3-[3-(nitrosomethyl)-5-propan-2-yloxyphenyl]-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine (PubChem CID 123863540) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 3-[3-(nitrosomethyl)-5-propan-2-yloxyphenyl]-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[3-(nitrosomethyl)-5-propan-2-yloxyphenyl]-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine
PubChem CID123863540
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name3-[3-(nitrosomethyl)-5-propan-2-yloxyphenyl]-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine
SMILESCC(C)Oc1cc(CN=O)cc(-c2cn(SOOc3ccccc3)c3ncccc23)c1
InChIInChI=1S/C23H21N3O4S/c1-16(2)28-20-12-17(14-25-27)11-18(13-20)22-15-26(23-21(22)9-6-10-24-23)31-30-29-19-7-4-3-5-8-19/h3-13,15-16H,14H2,1-2H3
InChIKeyJFSSVFQWJUUYCS-UHFFFAOYSA-N
XLogP6.18
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline
CID 141203599
2-(3-propan-2-yloxyphenyl)pyridine
CID 70320352
2-[3-[(3S)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 92580391
2-[4-(3-propan-2-yloxyphenyl)pyrazol-1-yl]ethanamine
CID 164607154
methyl (2R)-2-[3-(nitrosomethyl)phenoxy]propanoate
CID 89196821
(3-ethyl-2-pyridinyl)-(3-propan-2-yloxyphenyl)methanamine
CID 82730762
(4-propan-2-yloxy-2-pyridin-2-ylphenyl)methanamine
CID 174880823
[2-(4-propan-2-yloxyphenyl)-3-pyridinyl]methanamine
CID 117001852
3-(3-phenylmethoxyphenyl)-2-propan-2-ylpyridine
CID 71204410
2-(4-propan-2-yloxyphenyl)pyridine-3-carboxylic acid
CID 82089202
4-(2-phenylsulfanylethoxy)-N-[(3-propan-2-yloxyphenyl)methyl]benzamide
CID 53283929
2-[3-phenylmethoxy-5-(4-propan-2-yloxyphenyl)phenyl]acetic acid
CID 11617753

Frequently Asked Questions

What is the IUPAC name of 3-[3-(nitrosomethyl)-5-propan-2-yloxyphenyl]-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[3-(nitrosomethyl)-5-propan-2-yloxyphenyl]-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine (CID 123863540) is 3-[3-(nitrosomethyl)-5-propan-2-yloxyphenyl]-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[3-(nitrosomethyl)-5-propan-2-yloxyphenyl]-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[3-(nitrosomethyl)-5-propan-2-yloxyphenyl]-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine is CC(C)Oc1cc(CN=O)cc(-c2cn(SOOc3ccccc3)c3ncccc23)c1.
What is the InChIKey of 3-[3-(nitrosomethyl)-5-propan-2-yloxyphenyl]-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine?
The InChIKey is JFSSVFQWJUUYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-16(2)28-20-12-17(14-25-27)11-18(13-20)22-15-26(23-21(22)9-6-10-24-23)31-30-29-19-7-4-3-5-8-19/h3-13,15-16H,14H2,1-2H3.
What are the key properties of 3-[3-(nitrosomethyl)-5-propan-2-yloxyphenyl]-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine?
3-[3-(nitrosomethyl)-5-propan-2-yloxyphenyl]-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine has a molecular weight of 435.51 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(nitrosomethyl)-5-propan-2-yloxyphenyl]-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123863540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).