(1R,3R,3aS,6aR)-1-benzyl-5-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

C24H23N3O3 — CID 99983569

IUPAC(1R,3R,3aS,6aR)-1-benzyl-5-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESC=CCN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]32)c2ccccc21
InChIInChI=1S/C24H23N3O3/c1-3-13-27-18-12-8-7-11-16(18)24(23(27)30)20-19(21(28)26(2)22(20)29)17(25-24)14-15-9-5-4-6-10-15/h3-12,17,19-20,25H,1,13-14H2,2H3/t17-,19+,20-,24+/m1/s1
InChIKeyIINZGVRPGZAYQZ-CWMLTSOLSA-N
MW401.47 g/mol
LogP1.86
Rot. Bonds4

About (1R,3R,3aS,6aR)-1-benzyl-5-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

(1R,3R,3aS,6aR)-1-benzyl-5-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 99983569) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (1R,3R,3aS,6aR)-1-benzyl-5-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3R,3aS,6aR)-1-benzyl-5-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
PubChem CID99983569
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name(1R,3R,3aS,6aR)-1-benzyl-5-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESC=CCN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]32)c2ccccc21
InChIInChI=1S/C24H23N3O3/c1-3-13-27-18-12-8-7-11-16(18)24(23(27)30)20-19(21(28)26(2)22(20)29)17(25-24)14-15-9-5-4-6-10-15/h3-12,17,19-20,25H,1,13-14H2,2H3/t17-,19+,20-,24+/m1/s1
InChIKeyIINZGVRPGZAYQZ-CWMLTSOLSA-N
XLogP1.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS,6aR)-1-benzyl-5-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The IUPAC name of (1R,3R,3aS,6aR)-1-benzyl-5-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 99983569) is (1R,3R,3aS,6aR)-1-benzyl-5-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.
What is the SMILES notation for (1R,3R,3aS,6aR)-1-benzyl-5-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The canonical SMILES for (1R,3R,3aS,6aR)-1-benzyl-5-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is C=CCN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]32)c2ccccc21.
What is the InChIKey of (1R,3R,3aS,6aR)-1-benzyl-5-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The InChIKey is IINZGVRPGZAYQZ-CWMLTSOLSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-3-13-27-18-12-8-7-11-16(18)24(23(27)30)20-19(21(28)26(2)22(20)29)17(25-24)14-15-9-5-4-6-10-15/h3-12,17,19-20,25H,1,13-14H2,2H3/t17-,19+,20-,24+/m1/s1.
What are the key properties of (1R,3R,3aS,6aR)-1-benzyl-5-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
(1R,3R,3aS,6aR)-1-benzyl-5-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 401.47 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aS,6aR)-1-benzyl-5-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 99983569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).