methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate

C22H23N3O5 — CID 6597897

IUPACmethyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C22H23N3O5/c1-30-22(29)18(10-13-11-23-17-9-5-4-6-14(13)17)24-19(26)12-25-20(27)15-7-2-3-8-16(15)21(25)28/h2-6,9,11,15-16,18,23H,7-8,10,12H2,1H3,(H,24,26)/t15-,16-,18+/m0/s1
InChIKeyBOUNQXIBPBLXRE-XYJFISCASA-N
MW409.44 g/mol
LogP1.32
Rot. Bonds6

About methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 6597897) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID6597897
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namemethyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C22H23N3O5/c1-30-22(29)18(10-13-11-23-17-9-5-4-6-14(13)17)24-19(26)12-25-20(27)15-7-2-3-8-16(15)21(25)28/h2-6,9,11,15-16,18,23H,7-8,10,12H2,1H3,(H,24,26)/t15-,16-,18+/m0/s1
InChIKeyBOUNQXIBPBLXRE-XYJFISCASA-N
XLogP1.32
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of 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) is methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is BOUNQXIBPBLXRE-XYJFISCASA-N. The full InChI is InChI=1S/C22H23N3O5/c1-30-22(29)18(10-13-11-23-17-9-5-4-6-14(13)17)24-19(26)12-25-20(27)15-7-2-3-8-16(15)21(25)28/h2-6,9,11,15-16,18,23H,7-8,10,12H2,1H3,(H,24,26)/t15-,16-,18+/m0/s1.
What are the key properties of methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 409.44 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 6597897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).