methyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate

C23H21N3O6 — CID 25138472

IUPACmethyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate
SMILESCOC(=O)[C@H](C)N1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)C[C@]2(O)c3ccccc3N[C@H]12
InChIInChI=1S/C23H21N3O6/c1-12(21(30)32-2)25-20(29)17(26-18(27)13-7-3-4-8-14(13)19(26)28)11-23(31)15-9-5-6-10-16(15)24-22(23)25/h3-10,12,17,22,24,31H,11H2,1-2H3/t12-,17+,22+,23-/m0/s1
InChIKeyHRQYMEUAPYRLGH-OJVGWFQVSA-N
MW435.44 g/mol
LogP1.08
Rot. Bonds3

About methyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate

methyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate (PubChem CID 25138472) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is methyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate
PubChem CID25138472
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Namemethyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate
SMILESCOC(=O)[C@H](C)N1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)C[C@]2(O)c3ccccc3N[C@H]12
InChIInChI=1S/C23H21N3O6/c1-12(21(30)32-2)25-20(29)17(26-18(27)13-7-3-4-8-14(13)19(26)28)11-23(31)15-9-5-6-10-16(15)24-22(23)25/h3-10,12,17,22,24,31H,11H2,1-2H3/t12-,17+,22+,23-/m0/s1
InChIKeyHRQYMEUAPYRLGH-OJVGWFQVSA-N
XLogP1.08
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate (CID 25138472) is methyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate is COC(=O)[C@H](C)N1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)C[C@]2(O)c3ccccc3N[C@H]12.
What is the InChIKey of methyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate?
The InChIKey is HRQYMEUAPYRLGH-OJVGWFQVSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-12(21(30)32-2)25-20(29)17(26-18(27)13-7-3-4-8-14(13)19(26)28)11-23(31)15-9-5-6-10-16(15)24-22(23)25/h3-10,12,17,22,24,31H,11H2,1-2H3/t12-,17+,22+,23-/m0/s1.
What are the key properties of methyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate?
methyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate has a molecular weight of 435.44 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate is sourced from PubChem (CID 25138472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).