3-(1H-indol-3-yl)-2-[[2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]propanoic acid

C24H26N2O4S — CID 22732571

IUPAC3-(1H-indol-3-yl)-2-[[2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCOc1ccc2c(c1)C(C(CS)C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)CC2
InChIInChI=1S/C24H26N2O4S/c1-30-16-8-6-14-7-9-18(19(14)11-16)20(13-31)23(27)26-22(24(28)29)10-15-12-25-21-5-3-2-4-17(15)21/h2-6,8,11-12,18,20,22,25,31H,7,9-10,13H2,1H3,(H,26,27)(H,28,29)
InChIKeyXCGWASPNHHUYHV-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.56
Rot. Bonds8

About 3-(1H-indol-3-yl)-2-[[2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]propanoic acid

3-(1H-indol-3-yl)-2-[[2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 22732571) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[[2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[[2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID22732571
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name3-(1H-indol-3-yl)-2-[[2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCOc1ccc2c(c1)C(C(CS)C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)CC2
InChIInChI=1S/C24H26N2O4S/c1-30-16-8-6-14-7-9-18(19(14)11-16)20(13-31)23(27)26-22(24(28)29)10-15-12-25-21-5-3-2-4-17(15)21/h2-6,8,11-12,18,20,22,25,31H,7,9-10,13H2,1H3,(H,26,27)(H,28,29)
InChIKeyXCGWASPNHHUYHV-UHFFFAOYSA-N
XLogP3.56
TPSA91.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[[2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[[2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]propanoic acid (CID 22732571) is 3-(1H-indol-3-yl)-2-[[2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[[2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[[2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]propanoic acid is COc1ccc2c(c1)C(C(CS)C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)CC2.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[[2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is XCGWASPNHHUYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-30-16-8-6-14-7-9-18(19(14)11-16)20(13-31)23(27)26-22(24(28)29)10-15-12-25-21-5-3-2-4-17(15)21/h2-6,8,11-12,18,20,22,25,31H,7,9-10,13H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-(1H-indol-3-yl)-2-[[2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]propanoic acid?
3-(1H-indol-3-yl)-2-[[2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 438.55 g/mol, XLogP of 3.56, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[[2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 22732571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).