methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-(1-propan-2-yl-2,3-dihydroindol-5-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate

C20H25N3O4 — CID 133129846

IUPACmethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-(1-propan-2-yl-2,3-dihydroindol-5-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc3c(c2)CCN3C(C)C)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C20H25N3O4/c1-10(2)23-8-7-11-9-12(5-6-13(11)23)16-14-15(17(21-16)20(26)27-4)19(25)22(3)18(14)24/h5-6,9-10,14-17,21H,7-8H2,1-4H3/t14-,15+,16-,17-/m0/s1
InChIKeyLDHHKKHGZNCALV-YVSFHVDLSA-N
MW371.44 g/mol
LogP0.87
Rot. Bonds3

About methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-(1-propan-2-yl-2,3-dihydroindol-5-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-(1-propan-2-yl-2,3-dihydroindol-5-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 133129846) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-(1-propan-2-yl-2,3-dihydroindol-5-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-(1-propan-2-yl-2,3-dihydroindol-5-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID133129846
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Namemethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-(1-propan-2-yl-2,3-dihydroindol-5-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc3c(c2)CCN3C(C)C)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C20H25N3O4/c1-10(2)23-8-7-11-9-12(5-6-13(11)23)16-14-15(17(21-16)20(26)27-4)19(25)22(3)18(14)24/h5-6,9-10,14-17,21H,7-8H2,1-4H3/t14-,15+,16-,17-/m0/s1
InChIKeyLDHHKKHGZNCALV-YVSFHVDLSA-N
XLogP0.87
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-(1-propan-2-yl-2,3-dihydroindol-5-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-(1-propan-2-yl-2,3-dihydroindol-5-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-(1-propan-2-yl-2,3-dihydroindol-5-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (CID 133129846) is methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-(1-propan-2-yl-2,3-dihydroindol-5-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-(1-propan-2-yl-2,3-dihydroindol-5-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-(1-propan-2-yl-2,3-dihydroindol-5-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccc3c(c2)CCN3C(C)C)[C@H]2C(=O)N(C)C(=O)[C@H]21.
What is the InChIKey of methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-(1-propan-2-yl-2,3-dihydroindol-5-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is LDHHKKHGZNCALV-YVSFHVDLSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-10(2)23-8-7-11-9-12(5-6-13(11)23)16-14-15(17(21-16)20(26)27-4)19(25)22(3)18(14)24/h5-6,9-10,14-17,21H,7-8H2,1-4H3/t14-,15+,16-,17-/m0/s1.
What are the key properties of methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-(1-propan-2-yl-2,3-dihydroindol-5-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-(1-propan-2-yl-2,3-dihydroindol-5-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-(1-propan-2-yl-2,3-dihydroindol-5-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 133129846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).