2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid

C20H14N2O6 — CID 16752637

IUPAC2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1c[nH]c3ccccc13)C(=O)O)C2=O
InChIInChI=1S/C20H14N2O6/c23-17-13-6-5-10(19(25)26)7-14(13)18(24)22(17)16(20(27)28)8-11-9-21-15-4-2-1-3-12(11)15/h1-7,9,16,21H,8H2,(H,25,26)(H,27,28)/t16-/m1/s1
InChIKeyZLCMJIUSWSBZAU-MRXNPFEDSA-N
MW378.34 g/mol
LogP2.16
Rot. Bonds5

About 2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 16752637) has the molecular formula C20H14N2O6 and a molecular weight of 378.34 g/mol. Its IUPAC name is 2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID16752637
Molecular FormulaC20H14N2O6
Molecular Weight378.34 g/mol
Exact Mass378.09
IUPAC Name2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1c[nH]c3ccccc13)C(=O)O)C2=O
InChIInChI=1S/C20H14N2O6/c23-17-13-6-5-10(19(25)26)7-14(13)18(24)22(17)16(20(27)28)8-11-9-21-15-4-2-1-3-12(11)15/h1-7,9,16,21H,8H2,(H,25,26)(H,27,28)/t16-/m1/s1
InChIKeyZLCMJIUSWSBZAU-MRXNPFEDSA-N
XLogP2.16
TPSA127.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 906603
2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanamide
CID 69397355
2-(1,3-dioxo-5,6-dihydroisoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid
CID 57369710
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid
CID 6589729
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoic acid
CID 3746850
3-(1H-indol-3-yl)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid
CID 79690015
(2S)-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-(1H-indol-3-yl)propanoic acid
CID 129369185
2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2376055
2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid
CID 74368358
(2S)-2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-(1H-indol-3-yl)propanoic acid
CID 129369187
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
N-butan-2-yl-2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 42653008

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 16752637) is 2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1c[nH]c3ccccc13)C(=O)O)C2=O.
What is the InChIKey of 2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is ZLCMJIUSWSBZAU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H14N2O6/c23-17-13-6-5-10(19(25)26)7-14(13)18(24)22(17)16(20(27)28)8-11-9-21-15-4-2-1-3-12(11)15/h1-7,9,16,21H,8H2,(H,25,26)(H,27,28)/t16-/m1/s1.
What are the key properties of 2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 378.34 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 16752637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).