3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol

C26H24N6OS — CID 59408923

IUPAC3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol
SMILESCC(C)n1cnc2c(NCCc3c[nH]c4ccc(O)cc34)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C26H24N6OS/c1-15(2)32-14-29-23-25(27-10-9-16-12-28-21-8-7-17(33)11-19(16)21)30-24(31-26(23)32)20-13-34-22-6-4-3-5-18(20)22/h3-8,11-15,28,33H,9-10H2,1-2H3,(H,27,30,31)
InChIKeyUEKJEJPUUQQZFX-UHFFFAOYSA-N
MW468.59 g/mol
LogP6.13
Rot. Bonds6

About 3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol

3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol (PubChem CID 59408923) has the molecular formula C26H24N6OS and a molecular weight of 468.59 g/mol. Its IUPAC name is 3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol.

Molecular Properties

Compound Name3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol
PubChem CID59408923
Molecular FormulaC26H24N6OS
Molecular Weight468.59 g/mol
Exact Mass468.17
IUPAC Name3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol
SMILESCC(C)n1cnc2c(NCCc3c[nH]c4ccc(O)cc34)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C26H24N6OS/c1-15(2)32-14-29-23-25(27-10-9-16-12-28-21-8-7-17(33)11-19(16)21)30-24(31-26(23)32)20-13-34-22-6-4-3-5-18(20)22/h3-8,11-15,28,33H,9-10H2,1-2H3,(H,27,30,31)
InChIKeyUEKJEJPUUQQZFX-UHFFFAOYSA-N
XLogP6.13
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol with MolForge

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Launch Full Analysis

Related Compounds

2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine
CID 59408928
2-(1-benzothiophen-3-yl)-N-cyclopropyl-9-propan-2-ylpurin-6-amine
CID 117079072
N-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine
CID 70875118
N-[2-[2-[2-[2-[4-[1-[2-(1-benzothiophen-3-yl)-6-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 46215005
4-[2-[[2-(1-benzothiophen-3-yl)-8-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]ethyl]phenol
CID 146598246
[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] (E)-oct-2-enoate
CID 138546426
4-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 46215177
N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine
CID 117082013
[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 8-[4-(4-aminophenyl)butanoylamino]octanoate
CID 138546424
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 135376297
2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol
CID 117080503
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]quinoline-8-sulfonamide
CID 5228855

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol?
The IUPAC name of 3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol (CID 59408923) is 3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol.
What is the SMILES notation for 3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol?
The canonical SMILES for 3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol is CC(C)n1cnc2c(NCCc3c[nH]c4ccc(O)cc34)nc(-c3csc4ccccc34)nc21.
What is the InChIKey of 3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol?
The InChIKey is UEKJEJPUUQQZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6OS/c1-15(2)32-14-29-23-25(27-10-9-16-12-28-21-8-7-17(33)11-19(16)21)30-24(31-26(23)32)20-13-34-22-6-4-3-5-18(20)22/h3-8,11-15,28,33H,9-10H2,1-2H3,(H,27,30,31).
What are the key properties of 3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol?
3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol has a molecular weight of 468.59 g/mol, XLogP of 6.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol is sourced from PubChem (CID 59408923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).