methyl (2S)-2-[4-(2-aminoethoxy)-1,3-dioxoisoindol-2-yl]-3-(1H-indol-3-yl)propanoate

C22H21N3O5 — CID 156634951

IUPACmethyl (2S)-2-[4-(2-aminoethoxy)-1,3-dioxoisoindol-2-yl]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2cccc(OCCN)c2C1=O
InChIInChI=1S/C22H21N3O5/c1-29-22(28)17(11-13-12-24-16-7-3-2-5-14(13)16)25-20(26)15-6-4-8-18(30-10-9-23)19(15)21(25)27/h2-8,12,17,24H,9-11,23H2,1H3/t17-/m0/s1
InChIKeyGRLXEQCVHZMOCM-KRWDZBQOSA-N
MW407.43 g/mol
LogP1.89
Rot. Bonds7

About methyl (2S)-2-[4-(2-aminoethoxy)-1,3-dioxoisoindol-2-yl]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[4-(2-aminoethoxy)-1,3-dioxoisoindol-2-yl]-3-(1H-indol-3-yl)propanoate (PubChem CID 156634951) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl (2S)-2-[4-(2-aminoethoxy)-1,3-dioxoisoindol-2-yl]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(2-aminoethoxy)-1,3-dioxoisoindol-2-yl]-3-(1H-indol-3-yl)propanoate
PubChem CID156634951
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Namemethyl (2S)-2-[4-(2-aminoethoxy)-1,3-dioxoisoindol-2-yl]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2cccc(OCCN)c2C1=O
InChIInChI=1S/C22H21N3O5/c1-29-22(28)17(11-13-12-24-16-7-3-2-5-14(13)16)25-20(26)15-6-4-8-18(30-10-9-23)19(15)21(25)27/h2-8,12,17,24H,9-11,23H2,1H3/t17-/m0/s1
InChIKeyGRLXEQCVHZMOCM-KRWDZBQOSA-N
XLogP1.89
TPSA114.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.89
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

2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanamide
CID 69397355
methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
CID 102183905
methyl (2S)-3-(1H-indol-3-yl)-2-[(2S)-4-oxo-2-propan-2-yl-2,3-dihydropyridin-1-yl]propanoate
CID 15011785
5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid
CID 59808943
methyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 143645845
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoate
CID 24936412
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
2-(1,3-dioxo-5,6-dihydroisoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid
CID 57369710

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(2-aminoethoxy)-1,3-dioxoisoindol-2-yl]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[4-(2-aminoethoxy)-1,3-dioxoisoindol-2-yl]-3-(1H-indol-3-yl)propanoate (CID 156634951) is methyl (2S)-2-[4-(2-aminoethoxy)-1,3-dioxoisoindol-2-yl]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[4-(2-aminoethoxy)-1,3-dioxoisoindol-2-yl]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[4-(2-aminoethoxy)-1,3-dioxoisoindol-2-yl]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2cccc(OCCN)c2C1=O.
What is the InChIKey of methyl (2S)-2-[4-(2-aminoethoxy)-1,3-dioxoisoindol-2-yl]-3-(1H-indol-3-yl)propanoate?
The InChIKey is GRLXEQCVHZMOCM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-29-22(28)17(11-13-12-24-16-7-3-2-5-14(13)16)25-20(26)15-6-4-8-18(30-10-9-23)19(15)21(25)27/h2-8,12,17,24H,9-11,23H2,1H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(2-aminoethoxy)-1,3-dioxoisoindol-2-yl]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[4-(2-aminoethoxy)-1,3-dioxoisoindol-2-yl]-3-(1H-indol-3-yl)propanoate has a molecular weight of 407.43 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(2-aminoethoxy)-1,3-dioxoisoindol-2-yl]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 156634951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).