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

C26H27N3O4S — CID 155109694

IUPAC2-[hydroxy-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol
SMILESO=S(=O)(c1ccc(CNC(O)c2cc3cc(O)ccc3[nH]2)cc1)c1cccc(N2CCCC2)c1
InChIInChI=1S/C26H27N3O4S/c30-21-8-11-24-19(14-21)15-25(28-24)26(31)27-17-18-6-9-22(10-7-18)34(32,33)23-5-3-4-20(16-23)29-12-1-2-13-29/h3-11,14-16,26-28,30-31H,1-2,12-13,17H2
InChIKeyYEGXSYFRHFGSFL-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.09
Rot. Bonds7

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

2-[hydroxy-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol (PubChem CID 155109694) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[hydroxy-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol.

Molecular Properties

Compound Name2-[hydroxy-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol
PubChem CID155109694
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name2-[hydroxy-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol
SMILESO=S(=O)(c1ccc(CNC(O)c2cc3cc(O)ccc3[nH]2)cc1)c1cccc(N2CCCC2)c1
InChIInChI=1S/C26H27N3O4S/c30-21-8-11-24-19(14-21)15-25(28-24)26(31)27-17-18-6-9-22(10-7-18)34(32,33)23-5-3-4-20(16-23)29-12-1-2-13-29/h3-11,14-16,26-28,30-31H,1-2,12-13,17H2
InChIKeyYEGXSYFRHFGSFL-UHFFFAOYSA-N
XLogP4.09
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-pyrrolidin-1-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol?
The IUPAC name of 2-[hydroxy-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol (CID 155109694) is 2-[hydroxy-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol.
What is the SMILES notation for 2-[hydroxy-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol?
The canonical SMILES for 2-[hydroxy-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol is O=S(=O)(c1ccc(CNC(O)c2cc3cc(O)ccc3[nH]2)cc1)c1cccc(N2CCCC2)c1.
What is the InChIKey of 2-[hydroxy-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol?
The InChIKey is YEGXSYFRHFGSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c30-21-8-11-24-19(14-21)15-25(28-24)26(31)27-17-18-6-9-22(10-7-18)34(32,33)23-5-3-4-20(16-23)29-12-1-2-13-29/h3-11,14-16,26-28,30-31H,1-2,12-13,17H2.
What are the key properties of 2-[hydroxy-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol?
2-[hydroxy-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol has a molecular weight of 477.59 g/mol, XLogP of 4.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methylamino]methyl]-1H-indol-5-ol is sourced from PubChem (CID 155109694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).