3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid

C19H18N2O2S — CID 88772497

IUPAC3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NC(=S)Cc1ccccc1
InChIInChI=1S/C19H18N2O2S/c22-19(23)17(21-18(24)10-13-6-2-1-3-7-13)11-14-12-20-16-9-5-4-8-15(14)16/h1-9,12,17,20H,10-11H2,(H,21,24)(H,22,23)
InChIKeyPYKXXWHASYWKCN-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.32
Rot. Bonds6

About 3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid

3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid (PubChem CID 88772497) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid
PubChem CID88772497
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NC(=S)Cc1ccccc1
InChIInChI=1S/C19H18N2O2S/c22-19(23)17(21-18(24)10-13-6-2-1-3-7-13)11-14-12-20-16-9-5-4-8-15(14)16/h1-9,12,17,20H,10-11H2,(H,21,24)(H,22,23)
InChIKeyPYKXXWHASYWKCN-UHFFFAOYSA-N
XLogP3.32
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(benzylsulfanylcarbothioylamino)-3-(1H-indol-3-yl)propanoic acid
CID 13209097
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174791957
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949098
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18231728

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid (CID 88772497) is 3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid is O=C(O)C(Cc1c[nH]c2ccccc12)NC(=S)Cc1ccccc1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid?
The InChIKey is PYKXXWHASYWKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c22-19(23)17(21-18(24)10-13-6-2-1-3-7-13)11-14-12-20-16-9-5-4-8-15(14)16/h1-9,12,17,20H,10-11H2,(H,21,24)(H,22,23).
What are the key properties of 3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid?
3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid has a molecular weight of 338.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid is sourced from PubChem (CID 88772497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).