[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone

C24H26N2O2 — CID 135120842

IUPAC[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone
SMILESCn1ccc2c(C(=O)N3C[C@H]4CCC[C@](O)(c5ccccc5)[C@H]4C3)cccc21
InChIInChI=1S/C24H26N2O2/c1-25-14-12-19-20(10-5-11-22(19)25)23(27)26-15-17-7-6-13-24(28,21(17)16-26)18-8-3-2-4-9-18/h2-5,8-12,14,17,21,28H,6-7,13,15-16H2,1H3/t17-,21+,24+/m1/s1
InChIKeyCYDRBBWOSYMOJO-GQOCTPOGSA-N
MW374.48 g/mol
LogP3.94
Rot. Bonds2

About [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone

[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone (PubChem CID 135120842) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone
PubChem CID135120842
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone
SMILESCn1ccc2c(C(=O)N3C[C@H]4CCC[C@](O)(c5ccccc5)[C@H]4C3)cccc21
InChIInChI=1S/C24H26N2O2/c1-25-14-12-19-20(10-5-11-22(19)25)23(27)26-15-17-7-6-13-24(28,21(17)16-26)18-8-3-2-4-9-18/h2-5,8-12,14,17,21,28H,6-7,13,15-16H2,1H3/t17-,21+,24+/m1/s1
InChIKeyCYDRBBWOSYMOJO-GQOCTPOGSA-N
XLogP3.94
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 157016122
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 135116955
3-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 162628912
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone
CID 135106968
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 162636432
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 135096939
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-cyclopent-3-en-1-ylmethanone
CID 135087399
1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone
CID 162628668
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone
CID 135094498
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone
CID 162633644
3-methyl-1-(1-methylindole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119256600
4-[7-hydroxy-7-(1-methylpyrrol-2-yl)-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-2H-phthalazin-1-one
CID 110223400

Frequently Asked Questions

What is the IUPAC name of [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone?
The IUPAC name of [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone (CID 135120842) is [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone.
What is the SMILES notation for [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone?
The canonical SMILES for [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone is Cn1ccc2c(C(=O)N3C[C@H]4CCC[C@](O)(c5ccccc5)[C@H]4C3)cccc21.
What is the InChIKey of [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone?
The InChIKey is CYDRBBWOSYMOJO-GQOCTPOGSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-25-14-12-19-20(10-5-11-22(19)25)23(27)26-15-17-7-6-13-24(28,21(17)16-26)18-8-3-2-4-9-18/h2-5,8-12,14,17,21,28H,6-7,13,15-16H2,1H3/t17-,21+,24+/m1/s1.
What are the key properties of [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone?
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone has a molecular weight of 374.48 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone is sourced from PubChem (CID 135120842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).