1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methyl-1H-indol-3-yl)ethanone

C21H25N5O2 — CID 172667220

IUPAC1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccccc2c1CC(=O)N1C[C@H]2C[C@@H](n3cncn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C21H25N5O2/c1-13-17(16-4-2-3-5-18(16)24-13)8-21(28)25-9-14-6-19(26-12-22-11-23-26)20(27)7-15(14)10-25/h2-5,11-12,14-15,19-20,24,27H,6-10H2,1H3/t14-,15+,19-,20-/m1/s1
InChIKeyXNWGSNJZAXYHFN-HRYATBACSA-N
MW379.46 g/mol
LogP2.08
Rot. Bonds3

About 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methyl-1H-indol-3-yl)ethanone

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methyl-1H-indol-3-yl)ethanone (PubChem CID 172667220) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
PubChem CID172667220
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccccc2c1CC(=O)N1C[C@H]2C[C@@H](n3cncn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C21H25N5O2/c1-13-17(16-4-2-3-5-18(16)24-13)8-21(28)25-9-14-6-19(26-12-22-11-23-26)20(27)7-15(14)10-25/h2-5,11-12,14-15,19-20,24,27H,6-10H2,1H3/t14-,15+,19-,20-/m1/s1
InChIKeyXNWGSNJZAXYHFN-HRYATBACSA-N
XLogP2.08
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methyl-1H-indol-3-yl)ethanone (CID 172667220) is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methyl-1H-indol-3-yl)ethanone is Cc1[nH]c2ccccc2c1CC(=O)N1C[C@H]2C[C@@H](n3cncn3)[C@H](O)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is XNWGSNJZAXYHFN-HRYATBACSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-13-17(16-4-2-3-5-18(16)24-13)8-21(28)25-9-14-6-19(26-12-22-11-23-26)20(27)7-15(14)10-25/h2-5,11-12,14-15,19-20,24,27H,6-10H2,1H3/t14-,15+,19-,20-/m1/s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 379.46 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 172667220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).