3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C36H30N4O4 — CID 3756604

IUPAC3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3ccc(C=Cc4ccccc4)cc3)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C(=O)N1Cc1ccccn1
InChIInChI=1S/C36H30N4O4/c41-33-30-31(34(42)40(33)22-27-10-6-7-19-37-27)36(35(43)44,20-26-21-38-29-12-5-4-11-28(26)29)39-32(30)25-17-15-24(16-18-25)14-13-23-8-2-1-3-9-23/h1-19,21,30-32,38-39H,20,22H2,(H,43,44)
InChIKeyCNIMWVZUJPAJSB-UHFFFAOYSA-N
MW582.66 g/mol
LogP5.25
Rot. Bonds8

About 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3756604) has the molecular formula C36H30N4O4 and a molecular weight of 582.66 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3756604
Molecular FormulaC36H30N4O4
Molecular Weight582.66 g/mol
Exact Mass582.23
IUPAC Name3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3ccc(C=Cc4ccccc4)cc3)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C(=O)N1Cc1ccccn1
InChIInChI=1S/C36H30N4O4/c41-33-30-31(34(42)40(33)22-27-10-6-7-19-37-27)36(35(43)44,20-26-21-38-29-12-5-4-11-28(26)29)39-32(30)25-17-15-24(16-18-25)14-13-23-8-2-1-3-9-23/h1-19,21,30-32,38-39H,20,22H2,(H,43,44)
InChIKeyCNIMWVZUJPAJSB-UHFFFAOYSA-N
XLogP5.25
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3759465
3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871244
(1R,3R,3aR,6aR)-5-ethyl-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 40621118
3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5165316
5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3522785
3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3756541
3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3718751
1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3413703
1-(5-bromothiophen-2-yl)-3-(1H-indol-3-ylmethyl)-5-[(5-nitrofuran-2-yl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3753910
5-butyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3282945
5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5019796
1-(4-acetyloxyphenyl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3827711

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3756604) is 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3ccc(C=Cc4ccccc4)cc3)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C(=O)N1Cc1ccccn1.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is CNIMWVZUJPAJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O4/c41-33-30-31(34(42)40(33)22-27-10-6-7-19-37-27)36(35(43)44,20-26-21-38-29-12-5-4-11-28(26)29)39-32(30)25-17-15-24(16-18-25)14-13-23-8-2-1-3-9-23/h1-19,21,30-32,38-39H,20,22H2,(H,43,44).
What are the key properties of 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 582.66 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3756604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).