methyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate

C14H17N2O2PS3 — CID 102009011

IUPACmethyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)N[P+]1([S-])SCCS1
InChIInChI=1S/C14H17N2O2PS3/c1-18-14(17)13(16-19(20)21-6-7-22-19)8-10-9-15-12-5-3-2-4-11(10)12/h2-5,9,13,15H,6-8H2,1H3,(H,16,20)
InChIKeyGFZXGOPKYADSHI-UHFFFAOYSA-N
MW372.48 g/mol
LogP3.55
Rot. Bonds5

About methyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate

methyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate (PubChem CID 102009011) has the molecular formula C14H17N2O2PS3 and a molecular weight of 372.48 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate
PubChem CID102009011
Molecular FormulaC14H17N2O2PS3
Molecular Weight372.48 g/mol
Exact Mass372.02
IUPAC Namemethyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)N[P+]1([S-])SCCS1
InChIInChI=1S/C14H17N2O2PS3/c1-18-14(17)13(16-19(20)21-6-7-22-19)8-10-9-15-12-5-3-2-4-11(10)12/h2-5,9,13,15H,6-8H2,1H3,(H,16,20)
InChIKeyGFZXGOPKYADSHI-UHFFFAOYSA-N
XLogP3.55
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate
CID 46933271
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
methyl (2S)-3-(1H-indol-3-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate
CID 11348833

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate?
The IUPAC name of methyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate (CID 102009011) is methyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate.
What is the SMILES notation for methyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate?
The canonical SMILES for methyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)N[P+]1([S-])SCCS1.
What is the InChIKey of methyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate?
The InChIKey is GFZXGOPKYADSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N2O2PS3/c1-18-14(17)13(16-19(20)21-6-7-22-19)8-10-9-15-12-5-3-2-4-11(10)12/h2-5,9,13,15H,6-8H2,1H3,(H,16,20).
What are the key properties of methyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate?
methyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate has a molecular weight of 372.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate is sourced from PubChem (CID 102009011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).