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

C28H22ClN5O6 — CID 3413699

IUPAC1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3cc(Cl)ccc3[N+](=O)[O-])NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C(=O)N1Cc1ccccn1
InChIInChI=1S/C28H22ClN5O6/c29-16-8-9-21(34(39)40)19(11-16)24-22-23(26(36)33(25(22)35)14-17-5-3-4-10-30-17)28(32-24,27(37)38)12-15-13-31-20-7-2-1-6-18(15)20/h1-11,13,22-24,31-32H,12,14H2,(H,37,38)
InChIKeyGTGUXYCYXDKTAL-UHFFFAOYSA-N
MW559.97 g/mol
LogP3.64
Rot. Bonds7

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

1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3413699) has the molecular formula C28H22ClN5O6 and a molecular weight of 559.97 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3413699
Molecular FormulaC28H22ClN5O6
Molecular Weight559.97 g/mol
Exact Mass559.13
IUPAC Name1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3cc(Cl)ccc3[N+](=O)[O-])NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C(=O)N1Cc1ccccn1
InChIInChI=1S/C28H22ClN5O6/c29-16-8-9-21(34(39)40)19(11-16)24-22-23(26(36)33(25(22)35)14-17-5-3-4-10-30-17)28(32-24,27(37)38)12-15-13-31-20-7-2-1-6-18(15)20/h1-11,13,22-24,31-32H,12,14H2,(H,37,38)
InChIKeyGTGUXYCYXDKTAL-UHFFFAOYSA-N
XLogP3.64
TPSA158.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.97
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3413699) is 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3cc(Cl)ccc3[N+](=O)[O-])NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C(=O)N1Cc1ccccn1.
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is GTGUXYCYXDKTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O6/c29-16-8-9-21(34(39)40)19(11-16)24-22-23(26(36)33(25(22)35)14-17-5-3-4-10-30-17)28(32-24,27(37)38)12-15-13-31-20-7-2-1-6-18(15)20/h1-11,13,22-24,31-32H,12,14H2,(H,37,38).
What are the key properties of 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 559.97 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3413699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).