methyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate

C16H20N2O3S — CID 9344556

IUPACmethyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C16H20N2O3S/c1-21-16(20)7-9-22-11-15(19)17-8-6-12-10-18-14-5-3-2-4-13(12)14/h2-5,10,18H,6-9,11H2,1H3,(H,17,19)
InChIKeyJSTLBNMVEKYWEH-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.12
Rot. Bonds8

About methyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate

methyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate (PubChem CID 9344556) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is methyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate
PubChem CID9344556
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Namemethyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C16H20N2O3S/c1-21-16(20)7-9-22-11-15(19)17-8-6-12-10-18-14-5-3-2-4-13(12)14/h2-5,10,18H,6-9,11H2,1H3,(H,17,19)
InChIKeyJSTLBNMVEKYWEH-UHFFFAOYSA-N
XLogP2.12
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethylsulfanyl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 84553422
methyl 3-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 2539049
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide
CID 78912609
3-chloro-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 588711
3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole
CID 3348198
N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)acetamide
CID 4796568
4-[2-(1H-indol-3-yl)ethylamino]-4-oxobutanoate
CID 7019224
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 30284047
1-[2-(1H-indol-3-yl)ethyl]-3-(methoxymethyl)urea
CID 110675938
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 9337378
N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 16574540

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate (CID 9344556) is methyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate is COC(=O)CCSCC(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of methyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate?
The InChIKey is JSTLBNMVEKYWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-21-16(20)7-9-22-11-15(19)17-8-6-12-10-18-14-5-3-2-4-13(12)14/h2-5,10,18H,6-9,11H2,1H3,(H,17,19).
What are the key properties of methyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate?
methyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate has a molecular weight of 320.41 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 9344556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).