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

C37H34N2O4 — CID 56978006

IUPAC1-[(3aS,4S,7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1ccccc1[C@]1(O)CCC(c2ccccc2)(c2ccccc2)[C@H]2CN(C(=O)C(=O)c3c[nH]c4ccccc34)C[C@H]21
InChIInChI=1S/C37H34N2O4/c1-43-33-19-11-9-17-29(33)37(42)21-20-36(25-12-4-2-5-13-25,26-14-6-3-7-15-26)30-23-39(24-31(30)37)35(41)34(40)28-22-38-32-18-10-8-16-27(28)32/h2-19,22,30-31,38,42H,20-21,23-24H2,1H3/t30-,31+,37+/m0/s1
InChIKeyHWNFOSBFMNUMKE-VJZHPIFNSA-N
MW570.69 g/mol
LogP6.10
Rot. Bonds6

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

1-[(3aS,4S,7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (PubChem CID 56978006) has the molecular formula C37H34N2O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is 1-[(3aS,4S,7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(3aS,4S,7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
PubChem CID56978006
Molecular FormulaC37H34N2O4
Molecular Weight570.69 g/mol
Exact Mass570.25
IUPAC Name1-[(3aS,4S,7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1ccccc1[C@]1(O)CCC(c2ccccc2)(c2ccccc2)[C@H]2CN(C(=O)C(=O)c3c[nH]c4ccccc34)C[C@H]21
InChIInChI=1S/C37H34N2O4/c1-43-33-19-11-9-17-29(33)37(42)21-20-36(25-12-4-2-5-13-25,26-14-6-3-7-15-26)30-23-39(24-31(30)37)35(41)34(40)28-22-38-32-18-10-8-16-27(28)32/h2-19,22,30-31,38,42H,20-21,23-24H2,1H3/t30-,31+,37+/m0/s1
InChIKeyHWNFOSBFMNUMKE-VJZHPIFNSA-N
XLogP6.10
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[(3aS,4S,7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (CID 56978006) is 1-[(3aS,4S,7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(3aS,4S,7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(3aS,4S,7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is COc1ccccc1[C@]1(O)CCC(c2ccccc2)(c2ccccc2)[C@H]2CN(C(=O)C(=O)c3c[nH]c4ccccc34)C[C@H]21.
What is the InChIKey of 1-[(3aS,4S,7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is HWNFOSBFMNUMKE-VJZHPIFNSA-N. The full InChI is InChI=1S/C37H34N2O4/c1-43-33-19-11-9-17-29(33)37(42)21-20-36(25-12-4-2-5-13-25,26-14-6-3-7-15-26)30-23-39(24-31(30)37)35(41)34(40)28-22-38-32-18-10-8-16-27(28)32/h2-19,22,30-31,38,42H,20-21,23-24H2,1H3/t30-,31+,37+/m0/s1.
What are the key properties of 1-[(3aS,4S,7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
1-[(3aS,4S,7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 570.69 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 56978006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).