(1S,3R,3aR,6aR)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C29H25N3O5 — CID 40962664

IUPAC(1S,3R,3aR,6aR)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4O)N[C@@](Cc4c[nH]c5ccccc45)(C(=O)O)[C@@H]3C2=O)cc1
InChIInChI=1S/C29H25N3O5/c1-16-10-12-18(13-11-16)32-26(34)23-24(27(32)35)29(28(36)37,31-25(23)20-7-3-5-9-22(20)33)14-17-15-30-21-8-4-2-6-19(17)21/h2-13,15,23-25,30-31,33H,14H2,1H3,(H,36,37)/t23-,24+,25-,29-/m1/s1
InChIKeyIKEAXQUWETZWMG-MNGFJMBLSA-N
MW495.54 g/mol
LogP3.70
Rot. Bonds5

About (1S,3R,3aR,6aR)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1S,3R,3aR,6aR)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 40962664) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is (1S,3R,3aR,6aR)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,3aR,6aR)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID40962664
Molecular FormulaC29H25N3O5
Molecular Weight495.54 g/mol
Exact Mass495.18
IUPAC Name(1S,3R,3aR,6aR)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4O)N[C@@](Cc4c[nH]c5ccccc45)(C(=O)O)[C@@H]3C2=O)cc1
InChIInChI=1S/C29H25N3O5/c1-16-10-12-18(13-11-16)32-26(34)23-24(27(32)35)29(28(36)37,31-25(23)20-7-3-5-9-22(20)33)14-17-15-30-21-8-4-2-6-19(17)21/h2-13,15,23-25,30-31,33H,14H2,1H3,(H,36,37)/t23-,24+,25-,29-/m1/s1
InChIKeyIKEAXQUWETZWMG-MNGFJMBLSA-N
XLogP3.70
TPSA122.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,3R,3aR,6aR)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

(1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100866354
(1R,3S,3aS,6aS)-5-(4-ethylphenyl)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124774915
(1S,3S,3aS,6aS)-5-(4-ethylphenyl)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98364507
(1S,3S,3aS,6aR)-5-(4-chlorophenyl)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98364363
(1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98364555
(1R,3R,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124774862
5-(3-fluorophenyl)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4906048
(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)-1-(2-methoxyphenyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3282949
5-(4-ethylphenyl)-3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3821992
5-(4-acetylphenyl)-3-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3781776
3-benzyl-1-(2-fluorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 22427777

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aR)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of (1S,3R,3aR,6aR)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 40962664) is (1S,3R,3aR,6aR)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (1S,3R,3aR,6aR)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for (1S,3R,3aR,6aR)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4O)N[C@@](Cc4c[nH]c5ccccc45)(C(=O)O)[C@@H]3C2=O)cc1.
What is the InChIKey of (1S,3R,3aR,6aR)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is IKEAXQUWETZWMG-MNGFJMBLSA-N. The full InChI is InChI=1S/C29H25N3O5/c1-16-10-12-18(13-11-16)32-26(34)23-24(27(32)35)29(28(36)37,31-25(23)20-7-3-5-9-22(20)33)14-17-15-30-21-8-4-2-6-19(17)21/h2-13,15,23-25,30-31,33H,14H2,1H3,(H,36,37)/t23-,24+,25-,29-/m1/s1.
What are the key properties of (1S,3R,3aR,6aR)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
(1S,3R,3aR,6aR)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 495.54 g/mol, XLogP of 3.70, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aR,6aR)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 40962664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).