1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone

C37H36N2O4 — CID 57229139

IUPAC1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone
SMILESCOc1ccccc1[C@@]1(O)[C@@H]2CN(C(=O)Cc3c[nH]c4ccccc34)C[C@@H]2C(c2ccccc2)(c2ccccc2)C[C@@H]1O
InChIInChI=1S/C37H36N2O4/c1-43-33-19-11-9-17-29(33)37(42)31-24-39(35(41)20-25-22-38-32-18-10-8-16-28(25)32)23-30(31)36(21-34(37)40,26-12-4-2-5-13-26)27-14-6-3-7-15-27/h2-19,22,30-31,34,38,40,42H,20-21,23-24H2,1H3/t30-,31+,34-,37+/m0/s1
InChIKeyVLTGFOMVZRAWFZ-RWAOUDLUSA-N
MW572.71 g/mol
LogP5.43
Rot. Bonds6

About 1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone

1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 57229139) has the molecular formula C37H36N2O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is 1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone
PubChem CID57229139
Molecular FormulaC37H36N2O4
Molecular Weight572.71 g/mol
Exact Mass572.27
IUPAC Name1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone
SMILESCOc1ccccc1[C@@]1(O)[C@@H]2CN(C(=O)Cc3c[nH]c4ccccc34)C[C@@H]2C(c2ccccc2)(c2ccccc2)C[C@@H]1O
InChIInChI=1S/C37H36N2O4/c1-43-33-19-11-9-17-29(33)37(42)31-24-39(35(41)20-25-22-38-32-18-10-8-16-28(25)32)23-30(31)36(21-34(37)40,26-12-4-2-5-13-26)27-14-6-3-7-15-27/h2-19,22,30-31,34,38,40,42H,20-21,23-24H2,1H3/t30-,31+,34-,37+/m0/s1
InChIKeyVLTGFOMVZRAWFZ-RWAOUDLUSA-N
XLogP5.43
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone with MolForge

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Related Compounds

1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 106671580
1-(3,4-dimethylpyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 79036611
1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone
CID 71099604
1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone
CID 67804680
2-(1H-indol-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 110637911
2-(1H-indol-3-yl)-1-[(3R)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95819209
2-(1H-indol-3-yl)-1-[(5R)-5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 97194736
6-[2-(4-methoxy-1H-indol-3-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514837
2-(1H-indol-3-yl)-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 78890809
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone
CID 67714344
1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone?
The IUPAC name of 1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone (CID 57229139) is 1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone is COc1ccccc1[C@@]1(O)[C@@H]2CN(C(=O)Cc3c[nH]c4ccccc34)C[C@@H]2C(c2ccccc2)(c2ccccc2)C[C@@H]1O.
What is the InChIKey of 1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone?
The InChIKey is VLTGFOMVZRAWFZ-RWAOUDLUSA-N. The full InChI is InChI=1S/C37H36N2O4/c1-43-33-19-11-9-17-29(33)37(42)31-24-39(35(41)20-25-22-38-32-18-10-8-16-28(25)32)23-30(31)36(21-34(37)40,26-12-4-2-5-13-26)27-14-6-3-7-15-27/h2-19,22,30-31,34,38,40,42H,20-21,23-24H2,1H3/t30-,31+,34-,37+/m0/s1.
What are the key properties of 1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone?
1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 572.71 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 57229139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).