1-[(2S,3R)-3-[(2R,3S)-1-acetyl-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-3-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-1-yl]ethanone

C36H36N2O6 — CID 101366783

IUPAC1-[(2S,3R)-3-[(2R,3S)-1-acetyl-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-3-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1ccc([C@@H]2[C@H]([C@H]3c4ccccc4N(C(C)=O)[C@H]3c3ccc(OC)c(OC)c3)c3ccccc3N2C(C)=O)cc1OC
InChIInChI=1S/C36H36N2O6/c1-21(39)37-27-13-9-7-11-25(27)33(35(37)23-15-17-29(41-3)31(19-23)43-5)34-26-12-8-10-14-28(26)38(22(2)40)36(34)24-16-18-30(42-4)32(20-24)44-6/h7-20,33-36H,1-6H3/t33-,34+,35+,36-
InChIKeyRPNMJSXZLBGSIX-IYMPVJEUSA-N
MW592.69 g/mol
LogP6.80
Rot. Bonds7

About 1-[(2S,3R)-3-[(2R,3S)-1-acetyl-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-3-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-1-yl]ethanone

1-[(2S,3R)-3-[(2R,3S)-1-acetyl-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-3-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 101366783) has the molecular formula C36H36N2O6 and a molecular weight of 592.69 g/mol. Its IUPAC name is 1-[(2S,3R)-3-[(2R,3S)-1-acetyl-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-3-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-[(2R,3S)-1-acetyl-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-3-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-1-yl]ethanone
PubChem CID101366783
Molecular FormulaC36H36N2O6
Molecular Weight592.69 g/mol
Exact Mass592.26
IUPAC Name1-[(2S,3R)-3-[(2R,3S)-1-acetyl-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-3-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1ccc([C@@H]2[C@H]([C@H]3c4ccccc4N(C(C)=O)[C@H]3c3ccc(OC)c(OC)c3)c3ccccc3N2C(C)=O)cc1OC
InChIInChI=1S/C36H36N2O6/c1-21(39)37-27-13-9-7-11-25(27)33(35(37)23-15-17-29(41-3)31(19-23)43-5)34-26-12-8-10-14-28(26)38(22(2)40)36(34)24-16-18-30(42-4)32(20-24)44-6/h7-20,33-36H,1-6H3/t33-,34+,35+,36-
InChIKeyRPNMJSXZLBGSIX-IYMPVJEUSA-N
XLogP6.80
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,3R)-3-[(2R,3S)-1-acetyl-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-3-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-[(2R,3S)-1-acetyl-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-3-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-3-[(2R,3S)-1-acetyl-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-3-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-1-yl]ethanone (CID 101366783) is 1-[(2S,3R)-3-[(2R,3S)-1-acetyl-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-3-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-3-[(2R,3S)-1-acetyl-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-3-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-3-[(2R,3S)-1-acetyl-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-3-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-1-yl]ethanone is COc1ccc([C@@H]2[C@H]([C@H]3c4ccccc4N(C(C)=O)[C@H]3c3ccc(OC)c(OC)c3)c3ccccc3N2C(C)=O)cc1OC.
What is the InChIKey of 1-[(2S,3R)-3-[(2R,3S)-1-acetyl-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-3-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is RPNMJSXZLBGSIX-IYMPVJEUSA-N. The full InChI is InChI=1S/C36H36N2O6/c1-21(39)37-27-13-9-7-11-25(27)33(35(37)23-15-17-29(41-3)31(19-23)43-5)34-26-12-8-10-14-28(26)38(22(2)40)36(34)24-16-18-30(42-4)32(20-24)44-6/h7-20,33-36H,1-6H3/t33-,34+,35+,36-.
What are the key properties of 1-[(2S,3R)-3-[(2R,3S)-1-acetyl-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-3-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-1-yl]ethanone?
1-[(2S,3R)-3-[(2R,3S)-1-acetyl-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-3-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 592.69 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-[(2R,3S)-1-acetyl-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-3-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 101366783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).