(1S,3R,3aS,6aS)-1-(1H-indol-3-ylmethyl)-5-(3-methoxyphenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C30H26N4O4 — CID 98529179

IUPAC(1S,3R,3aS,6aS)-1-(1H-indol-3-ylmethyl)-5-(3-methoxyphenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cccc54)[C@H]3C2=O)c1
InChIInChI=1S/C30H26N4O4/c1-16-7-5-11-21-26(16)32-29(37)30(21)25-24(23(33-30)13-17-15-31-22-12-4-3-10-20(17)22)27(35)34(28(25)36)18-8-6-9-19(14-18)38-2/h3-12,14-15,23-25,31,33H,13H2,1-2H3,(H,32,37)/t23-,24+,25+,30-/m0/s1
InChIKeyZBBALFQLJJDNOW-RPQPUBLWSA-N
MW506.56 g/mol
LogP3.65
Rot. Bonds4

About (1S,3R,3aS,6aS)-1-(1H-indol-3-ylmethyl)-5-(3-methoxyphenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3R,3aS,6aS)-1-(1H-indol-3-ylmethyl)-5-(3-methoxyphenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 98529179) has the molecular formula C30H26N4O4 and a molecular weight of 506.56 g/mol. Its IUPAC name is (1S,3R,3aS,6aS)-1-(1H-indol-3-ylmethyl)-5-(3-methoxyphenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3R,3aS,6aS)-1-(1H-indol-3-ylmethyl)-5-(3-methoxyphenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID98529179
Molecular FormulaC30H26N4O4
Molecular Weight506.56 g/mol
Exact Mass506.20
IUPAC Name(1S,3R,3aS,6aS)-1-(1H-indol-3-ylmethyl)-5-(3-methoxyphenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cccc54)[C@H]3C2=O)c1
InChIInChI=1S/C30H26N4O4/c1-16-7-5-11-21-26(16)32-29(37)30(21)25-24(23(33-30)13-17-15-31-22-12-4-3-10-20(17)22)27(35)34(28(25)36)18-8-6-9-19(14-18)38-2/h3-12,14-15,23-25,31,33H,13H2,1-2H3,(H,32,37)/t23-,24+,25+,30-/m0/s1
InChIKeyZBBALFQLJJDNOW-RPQPUBLWSA-N
XLogP3.65
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,3aS,6aS)-1-(1H-indol-3-ylmethyl)-5-(3-methoxyphenyl)-7'-methylspiro[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

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-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26885073
[4-[(1S,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
CID 98170500
(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,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98206694
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
(1R,3S,3aS,6aR)-5'-chloro-5-(3-chloro-4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 100848176
[4-[7'-chloro-1-(1H-indol-3-ylmethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
CID 44664487
(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
[4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
CID 98170563
(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
(1S,3S,3aR,6aS)-5-(4-acetylphenyl)-7'-chloro-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 95372983

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,6aS)-1-(1H-indol-3-ylmethyl)-5-(3-methoxyphenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3R,3aS,6aS)-1-(1H-indol-3-ylmethyl)-5-(3-methoxyphenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 98529179) is (1S,3R,3aS,6aS)-1-(1H-indol-3-ylmethyl)-5-(3-methoxyphenyl)-7'-methylspiro[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,3aS,6aS)-1-(1H-indol-3-ylmethyl)-5-(3-methoxyphenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3R,3aS,6aS)-1-(1H-indol-3-ylmethyl)-5-(3-methoxyphenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cccc54)[C@H]3C2=O)c1.
What is the InChIKey of (1S,3R,3aS,6aS)-1-(1H-indol-3-ylmethyl)-5-(3-methoxyphenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is ZBBALFQLJJDNOW-RPQPUBLWSA-N. The full InChI is InChI=1S/C30H26N4O4/c1-16-7-5-11-21-26(16)32-29(37)30(21)25-24(23(33-30)13-17-15-31-22-12-4-3-10-20(17)22)27(35)34(28(25)36)18-8-6-9-19(14-18)38-2/h3-12,14-15,23-25,31,33H,13H2,1-2H3,(H,32,37)/t23-,24+,25+,30-/m0/s1.
What are the key properties of (1S,3R,3aS,6aS)-1-(1H-indol-3-ylmethyl)-5-(3-methoxyphenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3R,3aS,6aS)-1-(1H-indol-3-ylmethyl)-5-(3-methoxyphenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 506.56 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,6aS)-1-(1H-indol-3-ylmethyl)-5-(3-methoxyphenyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 98529179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).