1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone

C31H34F3NO6 — CID 58183258

IUPAC1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone
SMILESCC1(C)OC[C@@H](Cn2c(C(C)(C)CCO)cc3cc(CC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)c(F)cc32)O1
InChIInChI=1S/C31H34F3NO6/c1-28(2,9-10-36)26-12-19-11-18(22(32)15-23(19)35(26)16-21-17-38-29(3,4)39-21)13-27(37)30(7-8-30)20-5-6-24-25(14-20)41-31(33,34)40-24/h5-6,11-12,14-15,21,36H,7-10,13,16-17H2,1-4H3/t21-/m1/s1
InChIKeyAWPCSGXANPEJQV-OAQYLSRUSA-N
MW573.61 g/mol
LogP5.76
Rot. Bonds9

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone (PubChem CID 58183258) has the molecular formula C31H34F3NO6 and a molecular weight of 573.61 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone
PubChem CID58183258
Molecular FormulaC31H34F3NO6
Molecular Weight573.61 g/mol
Exact Mass573.23
IUPAC Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone
SMILESCC1(C)OC[C@@H](Cn2c(C(C)(C)CCO)cc3cc(CC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)c(F)cc32)O1
InChIInChI=1S/C31H34F3NO6/c1-28(2,9-10-36)26-12-19-11-18(22(32)15-23(19)35(26)16-21-17-38-29(3,4)39-21)13-27(37)30(7-8-30)20-5-6-24-25(14-20)41-31(33,34)40-24/h5-6,11-12,14-15,21,36H,7-10,13,16-17H2,1-4H3/t21-/m1/s1
InChIKeyAWPCSGXANPEJQV-OAQYLSRUSA-N
XLogP5.76
TPSA79.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone?
The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone (CID 58183258) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone.
What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone?
The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone is CC1(C)OC[C@@H](Cn2c(C(C)(C)CCO)cc3cc(CC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)c(F)cc32)O1.
What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone?
The InChIKey is AWPCSGXANPEJQV-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H34F3NO6/c1-28(2,9-10-36)26-12-19-11-18(22(32)15-23(19)35(26)16-21-17-38-29(3,4)39-21)13-27(37)30(7-8-30)20-5-6-24-25(14-20)41-31(33,34)40-24/h5-6,11-12,14-15,21,36H,7-10,13,16-17H2,1-4H3/t21-/m1/s1.
What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone?
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone has a molecular weight of 573.61 g/mol, XLogP of 5.76, 9 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-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone is sourced from PubChem (CID 58183258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).