(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate

C22H21N3O6S — CID 1218122

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C22H21N3O6S/c1-14-6-8-16(9-7-14)32(29,30)24-19(22(28)31-25-20(26)10-11-21(25)27)12-15-13-23-18-5-3-2-4-17(15)18/h2-9,13,19,23-24H,10-12H2,1H3/t19-/m0/s1
InChIKeyIEYQXDDRCQPMAO-IBGZPJMESA-N
MW455.49 g/mol
LogP1.97
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 1218122) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID1218122
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C22H21N3O6S/c1-14-6-8-16(9-7-14)32(29,30)24-19(22(28)31-25-20(26)10-11-21(25)27)12-15-13-23-18-5-3-2-4-17(15)18/h2-9,13,19,23-24H,10-12H2,1H3/t19-/m0/s1
InChIKeyIEYQXDDRCQPMAO-IBGZPJMESA-N
XLogP1.97
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3825894
1H-indol-3-yl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 118705392
(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
methyl (2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoate
CID 11794436
benzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate
CID 57168458
(4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3664086
N-(4-chloropentyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 155169179
(2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 137451312
(2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate
CID 24916932
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 134909144
methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate
CID 10767330

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 1218122) is (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is IEYQXDDRCQPMAO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-14-6-8-16(9-7-14)32(29,30)24-19(22(28)31-25-20(26)10-11-21(25)27)12-15-13-23-18-5-3-2-4-17(15)18/h2-9,13,19,23-24H,10-12H2,1H3/t19-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 455.49 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 1218122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).