2-(6'-chloro-5-cyclohexyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide

C22H25ClN4O4 — CID 4887553

IUPAC2-(6'-chloro-5-cyclohexyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide
SMILESCc1c(Cl)ccc2c1NC(=O)C21NC(CC(N)=O)C2C(=O)N(C3CCCCC3)C(=O)C21
InChIInChI=1S/C22H25ClN4O4/c1-10-13(23)8-7-12-18(10)25-21(31)22(12)17-16(14(26-22)9-15(24)28)19(29)27(20(17)30)11-5-3-2-4-6-11/h7-8,11,14,16-17,26H,2-6,9H2,1H3,(H2,24,28)(H,25,31)
InChIKeyNWPDCQTUHRNAIP-UHFFFAOYSA-N
MW444.92 g/mol
LogP1.58
Rot. Bonds3

About 2-(6'-chloro-5-cyclohexyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide

2-(6'-chloro-5-cyclohexyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide (PubChem CID 4887553) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-(6'-chloro-5-cyclohexyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide.

Molecular Properties

Compound Name2-(6'-chloro-5-cyclohexyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide
PubChem CID4887553
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name2-(6'-chloro-5-cyclohexyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide
SMILESCc1c(Cl)ccc2c1NC(=O)C21NC(CC(N)=O)C2C(=O)N(C3CCCCC3)C(=O)C21
InChIInChI=1S/C22H25ClN4O4/c1-10-13(23)8-7-12-18(10)25-21(31)22(12)17-16(14(26-22)9-15(24)28)19(29)27(20(17)30)11-5-3-2-4-6-11/h7-8,11,14,16-17,26H,2-6,9H2,1H3,(H2,24,28)(H,25,31)
InChIKeyNWPDCQTUHRNAIP-UHFFFAOYSA-N
XLogP1.58
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6'-chloro-5-cyclohexyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide?
The IUPAC name of 2-(6'-chloro-5-cyclohexyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide (CID 4887553) is 2-(6'-chloro-5-cyclohexyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide.
What is the SMILES notation for 2-(6'-chloro-5-cyclohexyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide?
The canonical SMILES for 2-(6'-chloro-5-cyclohexyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide is Cc1c(Cl)ccc2c1NC(=O)C21NC(CC(N)=O)C2C(=O)N(C3CCCCC3)C(=O)C21.
What is the InChIKey of 2-(6'-chloro-5-cyclohexyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide?
The InChIKey is NWPDCQTUHRNAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-10-13(23)8-7-12-18(10)25-21(31)22(12)17-16(14(26-22)9-15(24)28)19(29)27(20(17)30)11-5-3-2-4-6-11/h7-8,11,14,16-17,26H,2-6,9H2,1H3,(H2,24,28)(H,25,31).
What are the key properties of 2-(6'-chloro-5-cyclohexyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide?
2-(6'-chloro-5-cyclohexyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide has a molecular weight of 444.92 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6'-chloro-5-cyclohexyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide is sourced from PubChem (CID 4887553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).