acetic acid;(1,1-dioxothiolan-3-yl)-[2-(2-phenyl-1H-indol-3-yl)ethyl]azanium

C22H27N2O4S+ — CID 159697893

IUPACacetic acid;(1,1-dioxothiolan-3-yl)-[2-(2-phenyl-1H-indol-3-yl)ethyl]azanium
SMILESCC(=O)O.O=S1(=O)CCC([NH2+]CCc2c(-c3ccccc3)[nH]c3ccccc23)C1
InChIInChI=1S/C20H22N2O2S.C2H4O2/c23-25(24)13-11-16(14-25)21-12-10-18-17-8-4-5-9-19(17)22-20(18)15-6-2-1-3-7-15;1-2(3)4/h1-9,16,21-22H,10-14H2;1H3,(H,3,4)/p+1
InChIKeyIYLKRHLJKXCJKI-UHFFFAOYSA-O
MW415.54 g/mol
LogP2.22
Rot. Bonds5

About acetic acid;(1,1-dioxothiolan-3-yl)-[2-(2-phenyl-1H-indol-3-yl)ethyl]azanium

acetic acid;(1,1-dioxothiolan-3-yl)-[2-(2-phenyl-1H-indol-3-yl)ethyl]azanium (PubChem CID 159697893) has the molecular formula C22H27N2O4S+ and a molecular weight of 415.54 g/mol. Its IUPAC name is acetic acid;(1,1-dioxothiolan-3-yl)-[2-(2-phenyl-1H-indol-3-yl)ethyl]azanium.

Molecular Properties

Compound Nameacetic acid;(1,1-dioxothiolan-3-yl)-[2-(2-phenyl-1H-indol-3-yl)ethyl]azanium
PubChem CID159697893
Molecular FormulaC22H27N2O4S+
Molecular Weight415.54 g/mol
Exact Mass415.17
IUPAC Nameacetic acid;(1,1-dioxothiolan-3-yl)-[2-(2-phenyl-1H-indol-3-yl)ethyl]azanium
SMILESCC(=O)O.O=S1(=O)CCC([NH2+]CCc2c(-c3ccccc3)[nH]c3ccccc23)C1
InChIInChI=1S/C20H22N2O2S.C2H4O2/c23-25(24)13-11-16(14-25)21-12-10-18-17-8-4-5-9-19(17)22-20(18)15-6-2-1-3-7-15;1-2(3)4/h1-9,16,21-22H,10-14H2;1H3,(H,3,4)/p+1
InChIKeyIYLKRHLJKXCJKI-UHFFFAOYSA-O
XLogP2.22
TPSA103.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(1,1-dioxothiolan-3-yl)-[2-(2-phenyl-1H-indol-3-yl)ethyl]azanium?
The IUPAC name of acetic acid;(1,1-dioxothiolan-3-yl)-[2-(2-phenyl-1H-indol-3-yl)ethyl]azanium (CID 159697893) is acetic acid;(1,1-dioxothiolan-3-yl)-[2-(2-phenyl-1H-indol-3-yl)ethyl]azanium.
What is the SMILES notation for acetic acid;(1,1-dioxothiolan-3-yl)-[2-(2-phenyl-1H-indol-3-yl)ethyl]azanium?
The canonical SMILES for acetic acid;(1,1-dioxothiolan-3-yl)-[2-(2-phenyl-1H-indol-3-yl)ethyl]azanium is CC(=O)O.O=S1(=O)CCC([NH2+]CCc2c(-c3ccccc3)[nH]c3ccccc23)C1.
What is the InChIKey of acetic acid;(1,1-dioxothiolan-3-yl)-[2-(2-phenyl-1H-indol-3-yl)ethyl]azanium?
The InChIKey is IYLKRHLJKXCJKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N2O2S.C2H4O2/c23-25(24)13-11-16(14-25)21-12-10-18-17-8-4-5-9-19(17)22-20(18)15-6-2-1-3-7-15;1-2(3)4/h1-9,16,21-22H,10-14H2;1H3,(H,3,4)/p+1.
What are the key properties of acetic acid;(1,1-dioxothiolan-3-yl)-[2-(2-phenyl-1H-indol-3-yl)ethyl]azanium?
acetic acid;(1,1-dioxothiolan-3-yl)-[2-(2-phenyl-1H-indol-3-yl)ethyl]azanium has a molecular weight of 415.54 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1,1-dioxothiolan-3-yl)-[2-(2-phenyl-1H-indol-3-yl)ethyl]azanium is sourced from PubChem (CID 159697893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).