2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]ethanamine

C14H20N4O2S — CID 11722814

IUPAC2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]ethanamine
SMILESCN1CCN(Cc2ccc3[nH]cc(CCN)c3c2)S1(=O)=O
InChIInChI=1S/C14H20N4O2S/c1-17-6-7-18(21(17,19)20)10-11-2-3-14-13(8-11)12(4-5-15)9-16-14/h2-3,8-9,16H,4-7,10,15H2,1H3
InChIKeyFLHNKTVKQJBVRT-UHFFFAOYSA-N
MW308.41 g/mol
LogP0.66
Rot. Bonds4

About 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]ethanamine

2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]ethanamine (PubChem CID 11722814) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]ethanamine
PubChem CID11722814
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]ethanamine
SMILESCN1CCN(Cc2ccc3[nH]cc(CCN)c3c2)S1(=O)=O
InChIInChI=1S/C14H20N4O2S/c1-17-6-7-18(21(17,19)20)10-11-2-3-14-13(8-11)12(4-5-15)9-16-14/h2-3,8-9,16H,4-7,10,15H2,1H3
InChIKeyFLHNKTVKQJBVRT-UHFFFAOYSA-N
XLogP0.66
TPSA82.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]ethanamine?
The IUPAC name of 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]ethanamine (CID 11722814) is 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]ethanamine?
The canonical SMILES for 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]ethanamine is CN1CCN(Cc2ccc3[nH]cc(CCN)c3c2)S1(=O)=O.
What is the InChIKey of 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]ethanamine?
The InChIKey is FLHNKTVKQJBVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-17-6-7-18(21(17,19)20)10-11-2-3-14-13(8-11)12(4-5-15)9-16-14/h2-3,8-9,16H,4-7,10,15H2,1H3.
What are the key properties of 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]ethanamine?
2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]ethanamine has a molecular weight of 308.41 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]ethanamine is sourced from PubChem (CID 11722814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).