2-[hydroxy-[[4-(3-morpholin-4-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol

C26H27N3O5S — CID 155109672

IUPAC2-[hydroxy-[[4-(3-morpholin-4-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol
SMILESO=S(=O)(c1ccc(CNC(O)c2cc3cc(O)ccc3[nH]2)cc1)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C26H27N3O5S/c30-21-6-9-24-19(14-21)15-25(28-24)26(31)27-17-18-4-7-22(8-5-18)35(32,33)23-3-1-2-20(16-23)29-10-12-34-13-11-29/h1-9,14-16,26-28,30-31H,10-13,17H2
InChIKeyJQIXQKYJGOVJJX-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.32
Rot. Bonds7

About 2-[hydroxy-[[4-(3-morpholin-4-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol

2-[hydroxy-[[4-(3-morpholin-4-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol (PubChem CID 155109672) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-[hydroxy-[[4-(3-morpholin-4-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol.

Molecular Properties

Compound Name2-[hydroxy-[[4-(3-morpholin-4-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol
PubChem CID155109672
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name2-[hydroxy-[[4-(3-morpholin-4-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol
SMILESO=S(=O)(c1ccc(CNC(O)c2cc3cc(O)ccc3[nH]2)cc1)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C26H27N3O5S/c30-21-6-9-24-19(14-21)15-25(28-24)26(31)27-17-18-4-7-22(8-5-18)35(32,33)23-3-1-2-20(16-23)29-10-12-34-13-11-29/h1-9,14-16,26-28,30-31H,10-13,17H2
InChIKeyJQIXQKYJGOVJJX-UHFFFAOYSA-N
XLogP3.32
TPSA114.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[[4-(3-morpholin-4-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol?
The IUPAC name of 2-[hydroxy-[[4-(3-morpholin-4-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol (CID 155109672) is 2-[hydroxy-[[4-(3-morpholin-4-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol.
What is the SMILES notation for 2-[hydroxy-[[4-(3-morpholin-4-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol?
The canonical SMILES for 2-[hydroxy-[[4-(3-morpholin-4-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol is O=S(=O)(c1ccc(CNC(O)c2cc3cc(O)ccc3[nH]2)cc1)c1cccc(N2CCOCC2)c1.
What is the InChIKey of 2-[hydroxy-[[4-(3-morpholin-4-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol?
The InChIKey is JQIXQKYJGOVJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c30-21-6-9-24-19(14-21)15-25(28-24)26(31)27-17-18-4-7-22(8-5-18)35(32,33)23-3-1-2-20(16-23)29-10-12-34-13-11-29/h1-9,14-16,26-28,30-31H,10-13,17H2.
What are the key properties of 2-[hydroxy-[[4-(3-morpholin-4-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol?
2-[hydroxy-[[4-(3-morpholin-4-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol has a molecular weight of 493.59 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[[4-(3-morpholin-4-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol is sourced from PubChem (CID 155109672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).