[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate

C29H30N2O4S — CID 16502182

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)OCC(=O)c1c[nH]c2ccccc12)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H30N2O4S/c32-25(23-15-30-24-7-3-1-5-21(23)24)16-35-28(34)22-6-2-4-8-26(22)36-17-27(33)31-29-12-18-9-19(13-29)11-20(10-18)14-29/h1-8,15,18-20,30H,9-14,16-17H2,(H,31,33)
InChIKeyBCXGXSQEJKCQEO-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.38
Rot. Bonds8

About [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 16502182) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID16502182
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)OCC(=O)c1c[nH]c2ccccc12)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H30N2O4S/c32-25(23-15-30-24-7-3-1-5-21(23)24)16-35-28(34)22-6-2-4-8-26(22)36-17-27(33)31-29-12-18-9-19(13-29)11-20(10-18)14-29/h1-8,15,18-20,30H,9-14,16-17H2,(H,31,33)
InChIKeyBCXGXSQEJKCQEO-UHFFFAOYSA-N
XLogP5.38
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502171
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2645169
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 17476685
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502249
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502187
2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502168
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 16507363
[2-(1-adamantylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502283
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502162
(4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16577369
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502255
(3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 55641802

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate (CID 16502182) is [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate is O=C(CSc1ccccc1C(=O)OCC(=O)c1c[nH]c2ccccc12)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is BCXGXSQEJKCQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c32-25(23-15-30-24-7-3-1-5-21(23)24)16-35-28(34)22-6-2-4-8-26(22)36-17-27(33)31-29-12-18-9-19(13-29)11-20(10-18)14-29/h1-8,15,18-20,30H,9-14,16-17H2,(H,31,33).
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 502.64 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 16502182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).