(1S,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(2-methoxy-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C29H23N5O6 — CID 98382502

IUPAC(1S,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(2-methoxy-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C29H23N5O6/c1-40-23-11-10-16(34(38)39)13-22(23)33-26(35)24-21(12-15-14-30-19-8-4-2-6-17(15)19)32-29(25(24)27(33)36)18-7-3-5-9-20(18)31-28(29)37/h2-11,13-14,21,24-25,30,32H,12H2,1H3,(H,31,37)/t21-,24+,25-,29+/m0/s1
InChIKeyWQMCHSNDTJUYGO-CVRJGYJLSA-N
MW537.53 g/mol
LogP3.25
Rot. Bonds5

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

(1S,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(2-methoxy-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 98382502) has the molecular formula C29H23N5O6 and a molecular weight of 537.53 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(2-methoxy-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(2-methoxy-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID98382502
Molecular FormulaC29H23N5O6
Molecular Weight537.53 g/mol
Exact Mass537.16
IUPAC Name(1S,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(2-methoxy-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C29H23N5O6/c1-40-23-11-10-16(34(38)39)13-22(23)33-26(35)24-21(12-15-14-30-19-8-4-2-6-17(15)19)32-29(25(24)27(33)36)18-7-3-5-9-20(18)31-28(29)37/h2-11,13-14,21,24-25,30,32H,12H2,1H3,(H,31,37)/t21-,24+,25-,29+/m0/s1
InChIKeyWQMCHSNDTJUYGO-CVRJGYJLSA-N
XLogP3.25
TPSA146.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.53
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,3R,3aR,6aR)-5-(2-methoxy-5-nitrophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 6357979
(1S,3S,3aR,6aR)-5-(2-methoxy-5-nitrophenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6588873
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
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
(1S,3R,3aS,6aS)-5-(2-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 124770449
(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)-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
(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-ylmethyl)-5'-nitrospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98202808
(1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-ylmethyl)-5'-nitrospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 100889114
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
(1S,3R,3aS,6aS)-5-(2-methoxy-4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124774679

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(2-methoxy-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(2-methoxy-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 98382502) is (1S,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(2-methoxy-5-nitrophenyl)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,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(2-methoxy-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(2-methoxy-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O.
What is the InChIKey of (1S,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(2-methoxy-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is WQMCHSNDTJUYGO-CVRJGYJLSA-N. The full InChI is InChI=1S/C29H23N5O6/c1-40-23-11-10-16(34(38)39)13-22(23)33-26(35)24-21(12-15-14-30-19-8-4-2-6-17(15)19)32-29(25(24)27(33)36)18-7-3-5-9-20(18)31-28(29)37/h2-11,13-14,21,24-25,30,32H,12H2,1H3,(H,31,37)/t21-,24+,25-,29+/m0/s1.
What are the key properties of (1S,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(2-methoxy-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(2-methoxy-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 537.53 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(2-methoxy-5-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 98382502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).