3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid

C22H20N2O3S — CID 160577341

IUPAC3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid
SMILESO=C(CCc1c[nH]c2ccccc12)NC(Cc1csc2ccccc12)C(=O)O
InChIInChI=1S/C22H20N2O3S/c25-21(10-9-14-12-23-18-7-3-1-5-16(14)18)24-19(22(26)27)11-15-13-28-20-8-4-2-6-17(15)20/h1-8,12-13,19,23H,9-11H2,(H,24,25)(H,26,27)
InChIKeyRBIAPJRVTDLBMP-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.13
Rot. Bonds7

About 3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid

3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid (PubChem CID 160577341) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid
PubChem CID160577341
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid
SMILESO=C(CCc1c[nH]c2ccccc12)NC(Cc1csc2ccccc12)C(=O)O
InChIInChI=1S/C22H20N2O3S/c25-21(10-9-14-12-23-18-7-3-1-5-16(14)18)24-19(22(26)27)11-15-13-28-20-8-4-2-6-17(15)20/h1-8,12-13,19,23H,9-11H2,(H,24,25)(H,26,27)
InChIKeyRBIAPJRVTDLBMP-UHFFFAOYSA-N
XLogP4.13
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119859
2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid
CID 6917052
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid
CID 120692449
2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid
CID 120701902
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 582677
lithium (2R)-2-amino-5-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 25010567
(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid
CID 101045784

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid?
The IUPAC name of 3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid (CID 160577341) is 3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid is O=C(CCc1c[nH]c2ccccc12)NC(Cc1csc2ccccc12)C(=O)O.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid?
The InChIKey is RBIAPJRVTDLBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c25-21(10-9-14-12-23-18-7-3-1-5-16(14)18)24-19(22(26)27)11-15-13-28-20-8-4-2-6-17(15)20/h1-8,12-13,19,23H,9-11H2,(H,24,25)(H,26,27).
What are the key properties of 3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid?
3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid has a molecular weight of 392.48 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 160577341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).