(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C20H24ClN3O4 — CID 98655400

IUPAC(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]-7'-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]([C@H](C)O)N[C@@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@@H]2C1=O
InChIInChI=1S/C20H24ClN3O4/c1-5-9(3)24-17(26)13-14(18(24)27)20(23-16(13)10(4)25)12-7-11(21)6-8(2)15(12)22-19(20)28/h6-7,9-10,13-14,16,23,25H,5H2,1-4H3,(H,22,28)/t9-,10-,13-,14-,16+,20+/m0/s1
InChIKeyKYBSGTWCHDEYMC-UHENFLGGSA-N
MW405.88 g/mol
LogP1.55
Rot. Bonds3

About (1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 98655400) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID98655400
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]-7'-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]([C@H](C)O)N[C@@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@@H]2C1=O
InChIInChI=1S/C20H24ClN3O4/c1-5-9(3)24-17(26)13-14(18(24)27)20(23-16(13)10(4)25)12-7-11(21)6-8(2)15(12)22-19(20)28/h6-7,9-10,13-14,16,23,25H,5H2,1-4H3,(H,22,28)/t9-,10-,13-,14-,16+,20+/m0/s1
InChIKeyKYBSGTWCHDEYMC-UHENFLGGSA-N
XLogP1.55
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]-7'-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 (1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 98655400) is (1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]-7'-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]([C@H](C)O)N[C@@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@@H]2C1=O.
What is the InChIKey of (1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is KYBSGTWCHDEYMC-UHENFLGGSA-N. The full InChI is InChI=1S/C20H24ClN3O4/c1-5-9(3)24-17(26)13-14(18(24)27)20(23-16(13)10(4)25)12-7-11(21)6-8(2)15(12)22-19(20)28/h6-7,9-10,13-14,16,23,25H,5H2,1-4H3,(H,22,28)/t9-,10-,13-,14-,16+,20+/m0/s1.
What are the key properties of (1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 405.88 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 98655400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).