(2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate

C18H17N2O4S- — CID 2564289

IUPAC(2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate
SMILESCc1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1
InChIInChI=1S/C18H18N2O4S/c1-12-5-4-6-14(9-12)25(23,24)20-17(18(21)22)10-13-11-19-16-8-3-2-7-15(13)16/h2-9,11,17,19-20H,10H2,1H3,(H,21,22)/p-1/t17-/m0/s1
InChIKeyIOUFTDKKOHIRFP-KRWDZBQOSA-M
MW357.41 g/mol
LogP1.12
Rot. Bonds6

About (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate

(2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate (PubChem CID 2564289) has the molecular formula C18H17N2O4S- and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate
PubChem CID2564289
Molecular FormulaC18H17N2O4S-
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate
SMILESCc1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1
InChIInChI=1S/C18H18N2O4S/c1-12-5-4-6-14(9-12)25(23,24)20-17(18(21)22)10-13-11-19-16-8-3-2-7-15(13)16/h2-9,11,17,19-20H,10H2,1H3,(H,21,22)/p-1/t17-/m0/s1
InChIKeyIOUFTDKKOHIRFP-KRWDZBQOSA-M
XLogP1.12
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

N-[(2S)-1-(2,2-dimethylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbenzenesulfonamide
CID 9180260
[(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 8942953
5-[[(1R)-1-carboxylato-2-(1H-indol-3-yl)ethyl]sulfamoyl]-2-chlorobenzoate
CID 2473981
(2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate
CID 24916932
2-(benzenesulfonamido)-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 18979112
3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 142635284
(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
(2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate
CID 6972941
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 983564
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate (CID 2564289) is (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate is Cc1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate?
The InChIKey is IOUFTDKKOHIRFP-KRWDZBQOSA-M. The full InChI is InChI=1S/C18H18N2O4S/c1-12-5-4-6-14(9-12)25(23,24)20-17(18(21)22)10-13-11-19-16-8-3-2-7-15(13)16/h2-9,11,17,19-20H,10H2,1H3,(H,21,22)/p-1/t17-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate?
(2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate has a molecular weight of 357.41 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2564289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).