2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid

C24H25BrN2O3S — CID 22732588

IUPAC2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1ccc2[nH]cc(CC(NC(=O)C(CS)C3CCc4cc(Br)ccc43)C(=O)O)c2c1
InChIInChI=1S/C24H25BrN2O3S/c1-13-2-7-21-19(8-13)15(11-26-21)10-22(24(29)30)27-23(28)20(12-31)18-5-3-14-9-16(25)4-6-17(14)18/h2,4,6-9,11,18,20,22,26,31H,3,5,10,12H2,1H3,(H,27,28)(H,29,30)
InChIKeyQSTHJMYEUZAPAM-UHFFFAOYSA-N
MW501.45 g/mol
LogP4.63
Rot. Bonds7

About 2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid

2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid (PubChem CID 22732588) has the molecular formula C24H25BrN2O3S and a molecular weight of 501.45 g/mol. Its IUPAC name is 2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid
PubChem CID22732588
Molecular FormulaC24H25BrN2O3S
Molecular Weight501.45 g/mol
Exact Mass500.08
IUPAC Name2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1ccc2[nH]cc(CC(NC(=O)C(CS)C3CCc4cc(Br)ccc43)C(=O)O)c2c1
InChIInChI=1S/C24H25BrN2O3S/c1-13-2-7-21-19(8-13)15(11-26-21)10-22(24(29)30)27-23(28)20(12-31)18-5-3-14-9-16(25)4-6-17(14)18/h2,4,6-9,11,18,20,22,26,31H,3,5,10,12H2,1H3,(H,27,28)(H,29,30)
InChIKeyQSTHJMYEUZAPAM-UHFFFAOYSA-N
XLogP4.63
TPSA82.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoic acid
CID 11248793
(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid
CID 10455810
(2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10454147
3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoate
CID 22732560
3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119257938
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930
3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
CID 119257910
3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid
CID 119257952
3-(5-methyl-1H-indol-3-yl)-2-(oxoboranylmethylamino)propanoic acid
CID 54078540
3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid
CID 119257943
3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid
CID 119257948

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid (CID 22732588) is 2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid is Cc1ccc2[nH]cc(CC(NC(=O)C(CS)C3CCc4cc(Br)ccc43)C(=O)O)c2c1.
What is the InChIKey of 2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid?
The InChIKey is QSTHJMYEUZAPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O3S/c1-13-2-7-21-19(8-13)15(11-26-21)10-22(24(29)30)27-23(28)20(12-31)18-5-3-14-9-16(25)4-6-17(14)18/h2,4,6-9,11,18,20,22,26,31H,3,5,10,12H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid?
2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid has a molecular weight of 501.45 g/mol, XLogP of 4.63, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 22732588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).