Methyl (2R)-2-[(2,2-dideuterio-1,3-benzodioxol-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(2,2-dideuterio-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C₄₀H₃₆N₄O₈ — CID 157053011

About Methyl (2R)-2-[(2,2-dideuterio-1,3-benzodioxol-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(2,2-dideuterio-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

Methyl (2R)-2-[(2,2-dideuterio-1,3-benzodioxol-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(2,2-dideuterio-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 157053011) has the molecular formula C₄₀H₃₆N₄O₈ and a molecular weight of 704.77 g/mol. Its IUPAC name is methyl (2R)-2-[(2,2-dideuterio-1,3-benzodioxol-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(2,2-dideuterio-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: Methyl (2R)-2-[(2,2-dideuterio-1,3-benzodioxol-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(2,2-dideuterio-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 157053011
• Molecular Formula: C₄₀H₃₆N₄O₈
• Molecular Weight: 704.77 g/mol
• Exact Mass: 704.28
• IUPAC Name: methyl (2R)-2-[(2,2-dideuterio-1,3-benzodioxol-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(2,2-dideuterio-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
• SMILES: [2H]C1([2H])Oc2ccc(/C=N/[C@H](Cc3c[nH]c4ccccc34)C(=O)OC)cc2O1.[2H]C1([2H])Oc2ccc([C@H]3N[C@@H](C(=O)OC)Cc4c3[nH]c3ccccc43)cc2O1
• InChI: InChI=1S/2C20H18N2O4/c1-24-20(23)15-9-13-12-4-2-3-5-14(12)21-19(13)18(22-15)11-6-7-16-17(8-11)26-10-25-16;1-24-20(23)17(9-14-11-22-16-5-3-2-4-15(14)16)21-10-13-6-7-18-19(8-13)26-12-25-18/h2-8,15,18,21-22H,9-10H2,1H3;2-8,10-11,17,22H,9,12H2,1H3/b;21-10+/t15-,18-;17-/m11/s1/i10D2;12D2
• InChIKey: AAKUOALCINBQSJ-JRQNOYJKSA-N
• XLogP: 5.77
• TPSA: 145.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.77
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl (2R)-2-[(2,2-dideuterio-1,3-benzodioxol-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(2,2-dideuterio-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of Methyl (2R)-2-[(2,2-dideuterio-1,3-benzodioxol-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(2,2-dideuterio-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 157053011) is methyl (2R)-2-[(2,2-dideuterio-1,3-benzodioxol-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(2,2-dideuterio-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for Methyl (2R)-2-[(2,2-dideuterio-1,3-benzodioxol-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(2,2-dideuterio-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for Methyl (2R)-2-[(2,2-dideuterio-1,3-benzodioxol-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(2,2-dideuterio-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is [2H]C1([2H])Oc2ccc(/C=N/[C@H](Cc3c[nH]c4ccccc34)C(=O)OC)cc2O1.[2H]C1([2H])Oc2ccc([C@H]3N[C@@H](C(=O)OC)Cc4c3[nH]c3ccccc43)cc2O1.

What is the InChIKey of Methyl (2R)-2-[(2,2-dideuterio-1,3-benzodioxol-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(2,2-dideuterio-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

The InChIKey is AAKUOALCINBQSJ-JRQNOYJKSA-N. The full InChI is InChI=1S/2C20H18N2O4/c1-24-20(23)15-9-13-12-4-2-3-5-14(12)21-19(13)18(22-15)11-6-7-16-17(8-11)26-10-25-16;1-24-20(23)17(9-14-11-22-16-5-3-2-4-15(14)16)21-10-13-6-7-18-19(8-13)26-12-25-18/h2-8,15,18,21-22H,9-10H2,1H3;2-8,10-11,17,22H,9,12H2,1H3/b;21-10+/t15-,18-;17-/m11/s1/i10D2;12D2.

What are the key properties of Methyl (2R)-2-[(2,2-dideuterio-1,3-benzodioxol-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(2,2-dideuterio-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

Methyl (2R)-2-[(2,2-dideuterio-1,3-benzodioxol-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(2,2-dideuterio-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 704.77 g/mol, XLogP of 5.77, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2R)-2-[(2,2-dideuterio-1,3-benzodioxol-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate;methyl (1R,3R)-1-(2,2-dideuterio-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 157053011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157053011 — identifiers, structure, computed properties (public domain)

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