(1R,3S,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C30H29N3O4 — CID 125386034

IUPAC(1R,3S,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCCc1ccc2c(c1)[C@]1(N[C@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]31)C(=O)N2
InChIInChI=1S/C30H29N3O4/c1-2-18-10-13-23-22(16-18)30(29(37)31-23)26-25(24(32-30)17-20-8-11-21(34)12-9-20)27(35)33(28(26)36)15-14-19-6-4-3-5-7-19/h3-13,16,24-26,32,34H,2,14-15,17H2,1H3,(H,31,37)/t24-,25-,26-,30-/m1/s1
InChIKeyBOKHKNPWCQWAOW-VIDGLSEISA-N
MW495.58 g/mol
LogP3.16
Rot. Bonds6

About (1R,3S,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3S,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 125386034) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is (1R,3S,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3S,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID125386034
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Name(1R,3S,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCCc1ccc2c(c1)[C@]1(N[C@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]31)C(=O)N2
InChIInChI=1S/C30H29N3O4/c1-2-18-10-13-23-22(16-18)30(29(37)31-23)26-25(24(32-30)17-20-8-11-21(34)12-9-20)27(35)33(28(26)36)15-14-19-6-4-3-5-7-19/h3-13,16,24-26,32,34H,2,14-15,17H2,1H3,(H,31,37)/t24-,25-,26-,30-/m1/s1
InChIKeyBOKHKNPWCQWAOW-VIDGLSEISA-N
XLogP3.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3S,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[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,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3S,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 125386034) is (1R,3S,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[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,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3S,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CCc1ccc2c(c1)[C@]1(N[C@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]31)C(=O)N2.
What is the InChIKey of (1R,3S,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is BOKHKNPWCQWAOW-VIDGLSEISA-N. The full InChI is InChI=1S/C30H29N3O4/c1-2-18-10-13-23-22(16-18)30(29(37)31-23)26-25(24(32-30)17-20-8-11-21(34)12-9-20)27(35)33(28(26)36)15-14-19-6-4-3-5-7-19/h3-13,16,24-26,32,34H,2,14-15,17H2,1H3,(H,31,37)/t24-,25-,26-,30-/m1/s1.
What are the key properties of (1R,3S,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1R,3S,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 495.58 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 125386034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).