(1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

C20H25ClN3O3+ — CID 7645107

IUPAC(1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCC(C)[C@H]1[NH2+][C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]12
InChIInChI=1S/C20H24ClN3O3/c1-9(2)15-13-14(17(26)24(16(13)25)19(3,4)5)20(23-15)11-8-10(21)6-7-12(11)22-18(20)27/h6-9,13-15,23H,1-5H3,(H,22,27)/p+1/t13-,14-,15+,20-/m0/s1
InChIKeyBKBWMJHSTIUDBM-CJXDPKRBSA-O
MW390.89 g/mol
LogP1.49
Rot. Bonds1

About (1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

(1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (PubChem CID 7645107) has the molecular formula C20H25ClN3O3+ and a molecular weight of 390.89 g/mol. Its IUPAC name is (1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
PubChem CID7645107
Molecular FormulaC20H25ClN3O3+
Molecular Weight390.89 g/mol
Exact Mass390.16
IUPAC Name(1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCC(C)[C@H]1[NH2+][C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]12
InChIInChI=1S/C20H24ClN3O3/c1-9(2)15-13-14(17(26)24(16(13)25)19(3,4)5)20(23-15)11-8-10(21)6-7-12(11)22-18(20)27/h6-9,13-15,23H,1-5H3,(H,22,27)/p+1/t13-,14-,15+,20-/m0/s1
InChIKeyBKBWMJHSTIUDBM-CJXDPKRBSA-O
XLogP1.49
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7645109
(1S,3R,3aR,6aS)-5-tert-butyl-5'-fluoro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7642946
(1S,3R,3aR,6aS)-5-tert-butyl-5'-fluoro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7646327
(1S,3R,3aR,6aS)-5'-chloro-5-(2-methoxyethyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7643397
(1R,3S,3aR,6aS)-5-tert-butyl-7'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7641812
3-[(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
CID 11910796
(1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7646126
(1R,3R,3aR,6aS)-5-tert-butyl-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7643086
(1R,3R,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7642241
(1S,3S,3aR,6aS)-5-tert-butyl-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7641578
(1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7641475
2'-tert-butyl-5-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4974802

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (CID 7645107) is (1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is CC(C)[C@H]1[NH2+][C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]12.
What is the InChIKey of (1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is BKBWMJHSTIUDBM-CJXDPKRBSA-O. The full InChI is InChI=1S/C20H24ClN3O3/c1-9(2)15-13-14(17(26)24(16(13)25)19(3,4)5)20(23-15)11-8-10(21)6-7-12(11)22-18(20)27/h6-9,13-15,23H,1-5H3,(H,22,27)/p+1/t13-,14-,15+,20-/m0/s1.
What are the key properties of (1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
(1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 390.89 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 7645107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).