1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone

C41H40F3NO6 — CID 58468334

IUPAC1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone
SMILESCC(C)(COCc1ccccc1)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C41H40F3NO6/c1-39(2,26-49-24-28-11-7-4-8-12-28)37-18-30-17-29(19-38(47)40(15-16-40)31-13-14-35-36(20-31)51-41(43,44)50-35)33(42)21-34(30)45(37)22-32(46)25-48-23-27-9-5-3-6-10-27/h3-14,17-18,20-21,32,46H,15-16,19,22-26H2,1-2H3/t32-/m1/s1
InChIKeyBPSHWDIYKXGPOI-JGCGQSQUSA-N
MW699.77 g/mol
LogP8.02
Rot. Bonds15

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone (PubChem CID 58468334) has the molecular formula C41H40F3NO6 and a molecular weight of 699.77 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone
PubChem CID58468334
Molecular FormulaC41H40F3NO6
Molecular Weight699.77 g/mol
Exact Mass699.28
IUPAC Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone
SMILESCC(C)(COCc1ccccc1)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C41H40F3NO6/c1-39(2,26-49-24-28-11-7-4-8-12-28)37-18-30-17-29(19-38(47)40(15-16-40)31-13-14-35-36(20-31)51-41(43,44)50-35)33(42)21-34(30)45(37)22-32(46)25-48-23-27-9-5-3-6-10-27/h3-14,17-18,20-21,32,46H,15-16,19,22-26H2,1-2H3/t32-/m1/s1
InChIKeyBPSHWDIYKXGPOI-JGCGQSQUSA-N
XLogP8.02
TPSA79.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.77
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,2-Difluoro-1,3-benzodioxol-5-yl)-N-(1-((2R)-2,3-dihydroxypropyl)-6-fluoro-2-(2-hydroxy-1,1-dimethylethyl)-1H-indol-5-yl)cyclopropanecarboxamide
CID 46199646
1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(1-hydroxy-2-Methylpropan-2-yl)-1H-indol-5-yl)cyclopropanecarboxaMide
CID 46199801
(R)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)-1H-indol-5-yl)cyclopropanecarboxamide
CID 46199644
(R)-1-(benzo[d][1,3]dioxol-5-yl)-N-(2-tert-butyl-1-(2,3-dihydroxypropyl)-6-fluoro-1H-indol-5-yl)cyclopropanecarboxamide
CID 46199804
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]cyclopropane-1-carboxamide
CID 46199494
(E)-1-(1,3-benzodioxol-5-yl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one
CID 7947675
(R)-N-(1-(3-(benzyloxy)-2-hydroxypropyl)-2-(1-(benzyloxy)-2-methylpropan-2-yl)-6-fluoro-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 66662745
(R)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-((2,2-dimethyl-1,3-dioxolan-4-yl)methyl)-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl)cyclopropanecarboxamide
CID 67044209
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide
CID 24762646
N-[2-tert-butyl-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 24762647
N-[2-tert-butyl-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 24762649
N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 24762821

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone?
The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone (CID 58468334) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone.
What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone?
The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone is CC(C)(COCc1ccccc1)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)COCc1ccccc1.
What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone?
The InChIKey is BPSHWDIYKXGPOI-JGCGQSQUSA-N. The full InChI is InChI=1S/C41H40F3NO6/c1-39(2,26-49-24-28-11-7-4-8-12-28)37-18-30-17-29(19-38(47)40(15-16-40)31-13-14-35-36(20-31)51-41(43,44)50-35)33(42)21-34(30)45(37)22-32(46)25-48-23-27-9-5-3-6-10-27/h3-14,17-18,20-21,32,46H,15-16,19,22-26H2,1-2H3/t32-/m1/s1.
What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone?
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone has a molecular weight of 699.77 g/mol, XLogP of 8.02, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone is sourced from PubChem (CID 58468334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).