1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C29H24N4O4 — CID 4834438

IUPAC1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOc1ccc(N2C(=O)C3C(Cc4c[nH]c5ccccc45)NC4(C(=O)Nc5ccccc54)C3C2=O)cc1
InChIInChI=1S/C29H24N4O4/c1-37-18-12-10-17(11-13-18)33-26(34)24-23(14-16-15-30-21-8-4-2-6-19(16)21)32-29(25(24)27(33)35)20-7-3-5-9-22(20)31-28(29)36/h2-13,15,23-25,30,32H,14H2,1H3,(H,31,36)
InChIKeyVUIFWAPGQXOTCO-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.34
Rot. Bonds4

About 1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 4834438) has the molecular formula C29H24N4O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is 1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID4834438
Molecular FormulaC29H24N4O4
Molecular Weight492.54 g/mol
Exact Mass492.18
IUPAC Name1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOc1ccc(N2C(=O)C3C(Cc4c[nH]c5ccccc45)NC4(C(=O)Nc5ccccc54)C3C2=O)cc1
InChIInChI=1S/C29H24N4O4/c1-37-18-12-10-17(11-13-18)33-26(34)24-23(14-16-15-30-21-8-4-2-6-19(16)21)32-29(25(24)27(33)35)20-7-3-5-9-22(20)31-28(29)36/h2-13,15,23-25,30,32H,14H2,1H3,(H,31,36)
InChIKeyVUIFWAPGQXOTCO-UHFFFAOYSA-N
XLogP3.34
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-indol-3-ylmethyl)-5-(3-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 73256511
(1R,3R,3aR,6aS)-5'-fluoro-1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51554995
(1R,3S,3aR,6aR)-5'-bromo-1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98451092
(1S,3S,3aS,6aS)-5'-bromo-1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124817683
(1S,3R,3aR,6aS)-5'-chloro-1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 95372978
5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 73400221
(1R,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40944572
(1R,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-[(4-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40824109
(1R,3R,3aR,6aS)-5-(3,4-dimethylphenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40944591
(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98204081
ethyl 4-[(1R,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
CID 98170610
(1S,3R,3aR,6aS)-5-(3,5-dichlorophenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98205660

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of 1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 4834438) is 1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for 1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for 1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is COc1ccc(N2C(=O)C3C(Cc4c[nH]c5ccccc45)NC4(C(=O)Nc5ccccc54)C3C2=O)cc1.
What is the InChIKey of 1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is VUIFWAPGQXOTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4/c1-37-18-12-10-17(11-13-18)33-26(34)24-23(14-16-15-30-21-8-4-2-6-19(16)21)32-29(25(24)27(33)35)20-7-3-5-9-22(20)31-28(29)36/h2-13,15,23-25,30,32H,14H2,1H3,(H,31,36).
What are the key properties of 1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 492.54 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 4834438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).