[3-[3-[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]propyl]-1H-indol-5-yl] 6-aminohexanoate

C33H36N6O2S — CID 159505908

IUPAC[3-[3-[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]propyl]-1H-indol-5-yl] 6-aminohexanoate
SMILESCC(C)n1cnc2c(CCCc3c[nH]c4ccc(OC(=O)CCCCCN)cc34)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C33H36N6O2S/c1-21(2)39-20-36-31-28(37-32(38-33(31)39)26-19-42-29-12-6-5-10-24(26)29)11-8-9-22-18-35-27-15-14-23(17-25(22)27)41-30(40)13-4-3-7-16-34/h5-6,10,12,14-15,17-21,35H,3-4,7-9,11,13,16,34H2,1-2H3
InChIKeyXESUKBRWSPHRHH-UHFFFAOYSA-N
MW580.76 g/mol
LogP7.37
Rot. Bonds12

About [3-[3-[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]propyl]-1H-indol-5-yl] 6-aminohexanoate

[3-[3-[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]propyl]-1H-indol-5-yl] 6-aminohexanoate (PubChem CID 159505908) has the molecular formula C33H36N6O2S and a molecular weight of 580.76 g/mol. Its IUPAC name is [3-[3-[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]propyl]-1H-indol-5-yl] 6-aminohexanoate.

Molecular Properties

Compound Name[3-[3-[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]propyl]-1H-indol-5-yl] 6-aminohexanoate
PubChem CID159505908
Molecular FormulaC33H36N6O2S
Molecular Weight580.76 g/mol
Exact Mass580.26
IUPAC Name[3-[3-[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]propyl]-1H-indol-5-yl] 6-aminohexanoate
SMILESCC(C)n1cnc2c(CCCc3c[nH]c4ccc(OC(=O)CCCCCN)cc34)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C33H36N6O2S/c1-21(2)39-20-36-31-28(37-32(38-33(31)39)26-19-42-29-12-6-5-10-24(26)29)11-8-9-22-18-35-27-15-14-23(17-25(22)27)41-30(40)13-4-3-7-16-34/h5-6,10,12,14-15,17-21,35H,3-4,7-9,11,13,16,34H2,1-2H3
InChIKeyXESUKBRWSPHRHH-UHFFFAOYSA-N
XLogP7.37
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.76
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
CID 57477029
[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
[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride
CID 67642487
[3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate
CID 66807359
2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride
CID 44662761
[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
[3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 57497989
ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate
CID 158377062
4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222132
bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride
CID 44783815
5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]pentan-1-amine
CID 15341730
N-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine
CID 70875118

Frequently Asked Questions

What is the IUPAC name of [3-[3-[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]propyl]-1H-indol-5-yl] 6-aminohexanoate?
The IUPAC name of [3-[3-[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]propyl]-1H-indol-5-yl] 6-aminohexanoate (CID 159505908) is [3-[3-[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]propyl]-1H-indol-5-yl] 6-aminohexanoate.
What is the SMILES notation for [3-[3-[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]propyl]-1H-indol-5-yl] 6-aminohexanoate?
The canonical SMILES for [3-[3-[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]propyl]-1H-indol-5-yl] 6-aminohexanoate is CC(C)n1cnc2c(CCCc3c[nH]c4ccc(OC(=O)CCCCCN)cc34)nc(-c3csc4ccccc34)nc21.
What is the InChIKey of [3-[3-[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]propyl]-1H-indol-5-yl] 6-aminohexanoate?
The InChIKey is XESUKBRWSPHRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O2S/c1-21(2)39-20-36-31-28(37-32(38-33(31)39)26-19-42-29-12-6-5-10-24(26)29)11-8-9-22-18-35-27-15-14-23(17-25(22)27)41-30(40)13-4-3-7-16-34/h5-6,10,12,14-15,17-21,35H,3-4,7-9,11,13,16,34H2,1-2H3.
What are the key properties of [3-[3-[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]propyl]-1H-indol-5-yl] 6-aminohexanoate?
[3-[3-[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]propyl]-1H-indol-5-yl] 6-aminohexanoate has a molecular weight of 580.76 g/mol, XLogP of 7.37, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]propyl]-1H-indol-5-yl] 6-aminohexanoate is sourced from PubChem (CID 159505908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).