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

C24H21N3O3 — CID 99984689

IUPAC(1R,3R,3aS,6aR)-5-benzyl-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESC#CCN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21
InChIInChI=1S/C24H21N3O3/c1-3-13-26-18-12-8-7-11-17(18)24(23(26)30)20-19(15(2)25-24)21(28)27(22(20)29)14-16-9-5-4-6-10-16/h1,4-12,15,19-20,25H,13-14H2,2H3/t15-,19+,20-,24+/m1/s1
InChIKeyLYOAONQUUIWJHU-OCAQFLDPSA-N
MW399.45 g/mol
LogP1.65
Rot. Bonds3

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

(1R,3R,3aS,6aR)-5-benzyl-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 99984689) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is (1R,3R,3aS,6aR)-5-benzyl-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3R,3aS,6aR)-5-benzyl-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
PubChem CID99984689
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name(1R,3R,3aS,6aR)-5-benzyl-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESC#CCN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21
InChIInChI=1S/C24H21N3O3/c1-3-13-26-18-12-8-7-11-17(18)24(23(26)30)20-19(15(2)25-24)21(28)27(22(20)29)14-16-9-5-4-6-10-16/h1,4-12,15,19-20,25H,13-14H2,2H3/t15-,19+,20-,24+/m1/s1
InChIKeyLYOAONQUUIWJHU-OCAQFLDPSA-N
XLogP1.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,3aR,6aS)-5-benzyl-1-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 7235983
(1S,3R,3aR,6aS)-5-benzyl-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 51543964
(1R,3R,3aR,6aR)-5-(2-methoxyphenyl)-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 7320518
2-[(1S,3S,3aR,6aS)-5-benzyl-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N,N-diethylacetamide
CID 42583203
(1S,3R,3aR,6aR)-5-(4-chlorophenyl)-1'-[(4-fluorophenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 92538371
(1R,3R,3aR,6aS)-5-benzyl-1'-[(3,4-dichlorophenyl)methyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 6558757
(1S,3R,3aS,6aR)-5-benzyl-1'-[(3,4-dichlorophenyl)methyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 124823335
(1R,3R,3aR,6aS)-1'-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 6558616
(1S,3R,3aS,6aR)-5-benzyl-1-(2-methylsulfanylethyl)-1'-(naphthalen-1-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 124783759
2-[(1S,3R,3aS,6aS)-5-benzyl-1-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide
CID 27043571
(1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163045474
1'-(2-bromoethyl)-5-(2-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 4916559

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS,6aR)-5-benzyl-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The IUPAC name of (1R,3R,3aS,6aR)-5-benzyl-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 99984689) is (1R,3R,3aS,6aR)-5-benzyl-1-methyl-1'-prop-2-ynylspiro[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)-5-benzyl-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The canonical SMILES for (1R,3R,3aS,6aR)-5-benzyl-1-methyl-1'-prop-2-ynylspiro[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](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21.
What is the InChIKey of (1R,3R,3aS,6aR)-5-benzyl-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The InChIKey is LYOAONQUUIWJHU-OCAQFLDPSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-3-13-26-18-12-8-7-11-17(18)24(23(26)30)20-19(15(2)25-24)21(28)27(22(20)29)14-16-9-5-4-6-10-16/h1,4-12,15,19-20,25H,13-14H2,2H3/t15-,19+,20-,24+/m1/s1.
What are the key properties of (1R,3R,3aS,6aR)-5-benzyl-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
(1R,3R,3aS,6aR)-5-benzyl-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 399.45 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aS,6aR)-5-benzyl-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 99984689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).