(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate

C19H17N2O4- — CID 7120553

IUPAC(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate
SMILESO=C([O-])[C@H](Cc1c[nH]c2ccccc12)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C19H18N2O4/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/h1-5,8,10,13-14,16,20H,6-7,9H2,(H,24,25)/p-1/t13-,14+,16-/m0/s1
InChIKeyVRRUDEDVPFXHEH-LZWOXQAQSA-M
MW337.36 g/mol
LogP0.78
Rot. Bonds4

About (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate

(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate (PubChem CID 7120553) has the molecular formula C19H17N2O4- and a molecular weight of 337.36 g/mol. Its IUPAC name is (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate
PubChem CID7120553
Molecular FormulaC19H17N2O4-
Molecular Weight337.36 g/mol
Exact Mass337.12
IUPAC Name(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate
SMILESO=C([O-])[C@H](Cc1c[nH]c2ccccc12)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C19H18N2O4/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/h1-5,8,10,13-14,16,20H,6-7,9H2,(H,24,25)/p-1/t13-,14+,16-/m0/s1
InChIKeyVRRUDEDVPFXHEH-LZWOXQAQSA-M
XLogP0.78
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_B(2)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3160835
(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-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoate
CID 4518578
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoate
CID 6920148
methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6597897
(3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6545921
tris((2S)-2-amino-3-(1H-indol-3-yl)propanoate);chromium(3+)
CID 172797922
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
2-(dihydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 75107009
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate (CID 7120553) is (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate is O=C([O-])[C@H](Cc1c[nH]c2ccccc12)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate?
The InChIKey is VRRUDEDVPFXHEH-LZWOXQAQSA-M. The full InChI is InChI=1S/C19H18N2O4/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/h1-5,8,10,13-14,16,20H,6-7,9H2,(H,24,25)/p-1/t13-,14+,16-/m0/s1.
What are the key properties of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate?
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate has a molecular weight of 337.36 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 7120553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).