(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

C29H23ClN4O4 — CID 95372978

IUPAC(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
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1
InChIInChI=1S/C29H23ClN4O4/c1-38-18-9-7-17(8-10-18)34-26(35)24-23(12-15-14-31-21-5-3-2-4-19(15)21)33-29(25(24)27(34)36)20-13-16(30)6-11-22(20)32-28(29)37/h2-11,13-14,23-25,31,33H,12H2,1H3,(H,32,37)/t23-,24+,25-,29-/m0/s1
InChIKeyIIHRBBSXOWQSNC-JLMYGFKKSA-N
MW526.98 g/mol
LogP4.00
Rot. Bonds4

About (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

(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 (PubChem CID 95372978) has the molecular formula C29H23ClN4O4 and a molecular weight of 526.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95372978
Molecular FormulaC29H23ClN4O4
Molecular Weight526.98 g/mol
Exact Mass526.14
IUPAC Name(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
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1
InChIInChI=1S/C29H23ClN4O4/c1-38-18-9-7-17(8-10-18)34-26(35)24-23(12-15-14-31-21-5-3-2-4-19(15)21)33-29(25(24)27(34)36)20-13-16(30)6-11-22(20)32-28(29)37/h2-11,13-14,23-25,31,33H,12H2,1H3,(H,32,37)/t23-,24+,25-,29-/m0/s1
InChIKeyIIHRBBSXOWQSNC-JLMYGFKKSA-N
XLogP4.00
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.98
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1S,3R,3aR,6aS)-5'-chloro-1-(1H-indol-3-ylmethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40825015
(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
(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
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
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,3S,3aR,6aS)-5'-fluoro-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 29056856
(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
(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
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
5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 44663882
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is IIHRBBSXOWQSNC-JLMYGFKKSA-N. The full InChI is InChI=1S/C29H23ClN4O4/c1-38-18-9-7-17(8-10-18)34-26(35)24-23(12-15-14-31-21-5-3-2-4-19(15)21)33-29(25(24)27(34)36)20-13-16(30)6-11-22(20)32-28(29)37/h2-11,13-14,23-25,31,33H,12H2,1H3,(H,32,37)/t23-,24+,25-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 526.98 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95372978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).