[4-[4-ethylsulfanyl-2-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)phenoxy]phenyl]methanol

C23H23N2O3S+ — CID 135278633

IUPAC[4-[4-ethylsulfanyl-2-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)phenoxy]phenyl]methanol
SMILESCCSc1ccc(Oc2ccc(CO)cc2)c(-c2cc(C)[n+](O)c3[nH]ccc23)c1
InChIInChI=1S/C23H22N2O3S/c1-3-29-18-8-9-22(28-17-6-4-16(14-26)5-7-17)21(13-18)20-12-15(2)25(27)23-19(20)10-11-24-23/h4-13,26-27H,3,14H2,1-2H3/p+1
InChIKeyLBBUDEJXUWKPCU-UHFFFAOYSA-O
MW407.52 g/mol
LogP5.06
Rot. Bonds6

About [4-[4-ethylsulfanyl-2-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)phenoxy]phenyl]methanol

[4-[4-ethylsulfanyl-2-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)phenoxy]phenyl]methanol (PubChem CID 135278633) has the molecular formula C23H23N2O3S+ and a molecular weight of 407.52 g/mol. Its IUPAC name is [4-[4-ethylsulfanyl-2-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)phenoxy]phenyl]methanol.

Molecular Properties

Compound Name[4-[4-ethylsulfanyl-2-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)phenoxy]phenyl]methanol
PubChem CID135278633
Molecular FormulaC23H23N2O3S+
Molecular Weight407.52 g/mol
Exact Mass407.14
IUPAC Name[4-[4-ethylsulfanyl-2-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)phenoxy]phenyl]methanol
SMILESCCSc1ccc(Oc2ccc(CO)cc2)c(-c2cc(C)[n+](O)c3[nH]ccc23)c1
InChIInChI=1S/C23H22N2O3S/c1-3-29-18-8-9-22(28-17-6-4-16(14-26)5-7-17)21(13-18)20-12-15(2)25(27)23-19(20)10-11-24-23/h4-13,26-27H,3,14H2,1-2H3/p+1
InChIKeyLBBUDEJXUWKPCU-UHFFFAOYSA-O
XLogP5.06
TPSA69.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfanylphenyl]-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium
CID 135278896
[4-(4-chloro-2-methylphenoxy)phenyl]methanol
CID 28946141
[4-(2,5-dibromo-4-methoxyphenoxy)phenyl]methanol
CID 79403220
[4-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]phenyl]methanol
CID 78938273
[4-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]phenyl]methanol
CID 55182628
[4-[2-methyl-4-(propylaminomethyl)phenoxy]phenyl]methanol
CID 62122969
[4-(2,4-dibromophenoxy)phenyl]methanol
CID 64720453
(1R)-1-[3-chloro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanol
CID 63374564
(1S)-1-[5-fluoro-2-[4-(hydroxymethyl)phenoxy]phenyl]ethanol
CID 55185417
[4-[4-(ethylaminomethyl)-2-fluorophenoxy]phenyl]methanol
CID 61228377
[4-(2,3-dimethylphenoxy)phenyl]methanol
CID 28946045
[4-[2-methyl-6-(propylamino)pyrimidin-4-yl]oxyphenyl]methanol
CID 80871747

Frequently Asked Questions

What is the IUPAC name of [4-[4-ethylsulfanyl-2-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)phenoxy]phenyl]methanol?
The IUPAC name of [4-[4-ethylsulfanyl-2-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)phenoxy]phenyl]methanol (CID 135278633) is [4-[4-ethylsulfanyl-2-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)phenoxy]phenyl]methanol.
What is the SMILES notation for [4-[4-ethylsulfanyl-2-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)phenoxy]phenyl]methanol?
The canonical SMILES for [4-[4-ethylsulfanyl-2-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)phenoxy]phenyl]methanol is CCSc1ccc(Oc2ccc(CO)cc2)c(-c2cc(C)[n+](O)c3[nH]ccc23)c1.
What is the InChIKey of [4-[4-ethylsulfanyl-2-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)phenoxy]phenyl]methanol?
The InChIKey is LBBUDEJXUWKPCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22N2O3S/c1-3-29-18-8-9-22(28-17-6-4-16(14-26)5-7-17)21(13-18)20-12-15(2)25(27)23-19(20)10-11-24-23/h4-13,26-27H,3,14H2,1-2H3/p+1.
What are the key properties of [4-[4-ethylsulfanyl-2-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)phenoxy]phenyl]methanol?
[4-[4-ethylsulfanyl-2-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)phenoxy]phenyl]methanol has a molecular weight of 407.52 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-ethylsulfanyl-2-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)phenoxy]phenyl]methanol is sourced from PubChem (CID 135278633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).