(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid

C19H20N2O4 — CID 6589729

IUPAC(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C19H20N2O4/c22-17-13-6-1-2-7-14(13)18(23)21(17)16(19(24)25)9-11-10-20-15-8-4-3-5-12(11)15/h3-5,8,10,13-14,16,20H,1-2,6-7,9H2,(H,24,25)/t13-,14-,16-/m0/s1
InChIKeyJIGBTNBWQQOTLC-DZKIICNBSA-N
MW340.38 g/mol
LogP2.34
Rot. Bonds4

About (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 6589729) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid
PubChem CID6589729
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C19H20N2O4/c22-17-13-6-1-2-7-14(13)18(23)21(17)16(19(24)25)9-11-10-20-15-8-4-3-5-12(11)15/h3-5,8,10,13-14,16,20H,1-2,6-7,9H2,(H,24,25)/t13-,14-,16-/m0/s1
InChIKeyJIGBTNBWQQOTLC-DZKIICNBSA-N
XLogP2.34
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate
CID 7120553
2-(1,3-dioxo-5,6-dihydroisoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid
CID 57369710
(2S)-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-(1H-indol-3-yl)propanoic acid
CID 129369185
(2S)-2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-(1H-indol-3-yl)propanoic acid
CID 129369187
3-(1H-indol-3-yl)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid
CID 79690015
2-(2-azaspiro[3.3]heptan-2-yl)-3-(1H-indol-3-yl)propanoic acid
CID 79690006
2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752637
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoic acid
CID 3746850
3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid
CID 79690011
2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3160835
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
2-amino-3-(1H-indol-3-yl)propanoic acid;methylcyclopropane
CID 175493504

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (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) is (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)[C@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is JIGBTNBWQQOTLC-DZKIICNBSA-N. The full InChI is InChI=1S/C19H20N2O4/c22-17-13-6-1-2-7-14(13)18(23)21(17)16(19(24)25)9-11-10-20-15-8-4-3-5-12(11)15/h3-5,8,10,13-14,16,20H,1-2,6-7,9H2,(H,24,25)/t13-,14-,16-/m0/s1.
What are the key properties of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 340.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 6589729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).