2-[3-[2-[methanethioyl(2-phenylethyl)amino]ethyl]-2-methylindol-1-yl]acetic acid

C22H24N2O2S — CID 143820974

IUPAC2-[3-[2-[methanethioyl(2-phenylethyl)amino]ethyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(CCN(C=S)CCc2ccccc2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C22H24N2O2S/c1-17-19(20-9-5-6-10-21(20)24(17)15-22(25)26)12-14-23(16-27)13-11-18-7-3-2-4-8-18/h2-10,16H,11-15H2,1H3,(H,25,26)
InChIKeyQGSVTOBUEGMEIP-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.08
Rot. Bonds9

About 2-[3-[2-[methanethioyl(2-phenylethyl)amino]ethyl]-2-methylindol-1-yl]acetic acid

2-[3-[2-[methanethioyl(2-phenylethyl)amino]ethyl]-2-methylindol-1-yl]acetic acid (PubChem CID 143820974) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-[3-[2-[methanethioyl(2-phenylethyl)amino]ethyl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[methanethioyl(2-phenylethyl)amino]ethyl]-2-methylindol-1-yl]acetic acid
PubChem CID143820974
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name2-[3-[2-[methanethioyl(2-phenylethyl)amino]ethyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(CCN(C=S)CCc2ccccc2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C22H24N2O2S/c1-17-19(20-9-5-6-10-21(20)24(17)15-22(25)26)12-14-23(16-27)13-11-18-7-3-2-4-8-18/h2-10,16H,11-15H2,1H3,(H,25,26)
InChIKeyQGSVTOBUEGMEIP-UHFFFAOYSA-N
XLogP4.08
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-[[4-(dimethylamino)phenyl]sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid
CID 163778327
2-[3-(2-aminoethyl)-2-methylindol-1-yl]acetamide
CID 54594673
2-[4-oxo-2-(2-phenylethyl)quinazolin-1-yl]acetic acid
CID 58788257
2-(2-methyl-3-sulfamoylindol-1-yl)acetic acid
CID 82696049
2-[3-(2-aminoacetyl)-2-methylindol-1-yl]acetic acid
CID 170858001
2-[2-methyl-3-[(6-oxo-1H-pyridazin-3-yl)methyl]indol-1-yl]acetic acid
CID 67150827
2-[4-methyl-9-oxo-3-(2-phenylethyl)acridin-10-yl]acetic acid
CID 138658257
1-(benzenesulfonyl)-3-[2-(1-benzyl-2-methylindol-3-yl)ethyl]thiourea
CID 25042513
2-[3-[1,1-dioxo-2-(2-phenylethyl)-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid
CID 11619814
2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid
CID 69457532
3-(1-ethyl-2-methylindol-3-yl)-N,N-dimethylpropan-1-amine
CID 170866943
2-(2-methyl-1-prop-2-enylindol-3-yl)ethanol
CID 50923194

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[methanethioyl(2-phenylethyl)amino]ethyl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[methanethioyl(2-phenylethyl)amino]ethyl]-2-methylindol-1-yl]acetic acid (CID 143820974) is 2-[3-[2-[methanethioyl(2-phenylethyl)amino]ethyl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[methanethioyl(2-phenylethyl)amino]ethyl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[methanethioyl(2-phenylethyl)amino]ethyl]-2-methylindol-1-yl]acetic acid is Cc1c(CCN(C=S)CCc2ccccc2)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[2-[methanethioyl(2-phenylethyl)amino]ethyl]-2-methylindol-1-yl]acetic acid?
The InChIKey is QGSVTOBUEGMEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-17-19(20-9-5-6-10-21(20)24(17)15-22(25)26)12-14-23(16-27)13-11-18-7-3-2-4-8-18/h2-10,16H,11-15H2,1H3,(H,25,26).
What are the key properties of 2-[3-[2-[methanethioyl(2-phenylethyl)amino]ethyl]-2-methylindol-1-yl]acetic acid?
2-[3-[2-[methanethioyl(2-phenylethyl)amino]ethyl]-2-methylindol-1-yl]acetic acid has a molecular weight of 380.51 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[methanethioyl(2-phenylethyl)amino]ethyl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 143820974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).