3-(1H-indol-3-yl)-2-[sulfino-[5-(2-trimethylsilylethynyl)thiophen-2-yl]amino]propanoic acid

C20H22N2O4S2Si — CID 77276703

IUPAC3-(1H-indol-3-yl)-2-[sulfino-[5-(2-trimethylsilylethynyl)thiophen-2-yl]amino]propanoic acid
SMILESC[Si](C)(C)C#Cc1ccc(N(C(Cc2c[nH]c3ccccc23)C(=O)O)S(=O)O)s1
InChIInChI=1S/C20H22N2O4S2Si/c1-29(2,3)11-10-15-8-9-19(27-15)22(28(25)26)18(20(23)24)12-14-13-21-17-7-5-4-6-16(14)17/h4-9,13,18,21H,12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyHFFMHUUXWUNZMJ-UHFFFAOYSA-N
MW446.63 g/mol
LogP4.10
Rot. Bonds6

About 3-(1H-indol-3-yl)-2-[sulfino-[5-(2-trimethylsilylethynyl)thiophen-2-yl]amino]propanoic acid

3-(1H-indol-3-yl)-2-[sulfino-[5-(2-trimethylsilylethynyl)thiophen-2-yl]amino]propanoic acid (PubChem CID 77276703) has the molecular formula C20H22N2O4S2Si and a molecular weight of 446.63 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[sulfino-[5-(2-trimethylsilylethynyl)thiophen-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[sulfino-[5-(2-trimethylsilylethynyl)thiophen-2-yl]amino]propanoic acid
PubChem CID77276703
Molecular FormulaC20H22N2O4S2Si
Molecular Weight446.63 g/mol
Exact Mass446.08
IUPAC Name3-(1H-indol-3-yl)-2-[sulfino-[5-(2-trimethylsilylethynyl)thiophen-2-yl]amino]propanoic acid
SMILESC[Si](C)(C)C#Cc1ccc(N(C(Cc2c[nH]c3ccccc23)C(=O)O)S(=O)O)s1
InChIInChI=1S/C20H22N2O4S2Si/c1-29(2,3)11-10-15-8-9-19(27-15)22(28(25)26)18(20(23)24)12-14-13-21-17-7-5-4-6-16(14)17/h4-9,13,18,21H,12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyHFFMHUUXWUNZMJ-UHFFFAOYSA-N
XLogP4.10
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 11845681
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 90882540
2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 51362594
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
2-(dihydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 75107009
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid
CID 155021919

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[sulfino-[5-(2-trimethylsilylethynyl)thiophen-2-yl]amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[sulfino-[5-(2-trimethylsilylethynyl)thiophen-2-yl]amino]propanoic acid (CID 77276703) is 3-(1H-indol-3-yl)-2-[sulfino-[5-(2-trimethylsilylethynyl)thiophen-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[sulfino-[5-(2-trimethylsilylethynyl)thiophen-2-yl]amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[sulfino-[5-(2-trimethylsilylethynyl)thiophen-2-yl]amino]propanoic acid is C[Si](C)(C)C#Cc1ccc(N(C(Cc2c[nH]c3ccccc23)C(=O)O)S(=O)O)s1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[sulfino-[5-(2-trimethylsilylethynyl)thiophen-2-yl]amino]propanoic acid?
The InChIKey is HFFMHUUXWUNZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2Si/c1-29(2,3)11-10-15-8-9-19(27-15)22(28(25)26)18(20(23)24)12-14-13-21-17-7-5-4-6-16(14)17/h4-9,13,18,21H,12H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 3-(1H-indol-3-yl)-2-[sulfino-[5-(2-trimethylsilylethynyl)thiophen-2-yl]amino]propanoic acid?
3-(1H-indol-3-yl)-2-[sulfino-[5-(2-trimethylsilylethynyl)thiophen-2-yl]amino]propanoic acid has a molecular weight of 446.63 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[sulfino-[5-(2-trimethylsilylethynyl)thiophen-2-yl]amino]propanoic acid is sourced from PubChem (CID 77276703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).