(1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C18H20ClN3O3 — CID 11910951

IUPAC(1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCC[C@@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C18H20ClN3O3/c1-4-8(2)22-15(23)13-9(3)21-18(14(13)16(22)24)11-7-10(19)5-6-12(11)20-17(18)25/h5-9,13-14,21H,4H2,1-3H3,(H,20,25)/t8-,9-,13-,14+,18-/m1/s1
InChIKeyKBKWSRPSKIHVNL-FGXLMGHOSA-N
MW361.83 g/mol
LogP1.88
Rot. Bonds2

About (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 11910951) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID11910951
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name(1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCC[C@@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C18H20ClN3O3/c1-4-8(2)22-15(23)13-9(3)21-18(14(13)16(22)24)11-7-10(19)5-6-12(11)20-17(18)25/h5-9,13-14,21H,4H2,1-3H3,(H,20,25)/t8-,9-,13-,14+,18-/m1/s1
InChIKeyKBKWSRPSKIHVNL-FGXLMGHOSA-N
XLogP1.88
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 11910951) is (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2C)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is KBKWSRPSKIHVNL-FGXLMGHOSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-4-8(2)22-15(23)13-9(3)21-18(14(13)16(22)24)11-7-10(19)5-6-12(11)20-17(18)25/h5-9,13-14,21H,4H2,1-3H3,(H,20,25)/t8-,9-,13-,14+,18-/m1/s1.
What are the key properties of (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 361.83 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 11910951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).