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

C30H32F3NO6 — CID 58201799

IUPAC1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone
SMILESCC1(C)OC[C@H](Cn2c(C(C)(C)CO)cc3cc(CC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)c(F)cc32)O1
InChIInChI=1S/C30H32F3NO6/c1-27(2,16-35)25-10-18-9-17(21(31)13-22(18)34(25)14-20-15-37-28(3,4)38-20)11-26(36)29(7-8-29)19-5-6-23-24(12-19)40-30(32,33)39-23/h5-6,9-10,12-13,20,35H,7-8,11,14-16H2,1-4H3/t20-/m0/s1
InChIKeyZIAPQXWYALGURM-FQEVSTJZSA-N
MW559.58 g/mol
LogP5.37
Rot. Bonds8

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

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone (PubChem CID 58201799) has the molecular formula C30H32F3NO6 and a molecular weight of 559.58 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone
PubChem CID58201799
Molecular FormulaC30H32F3NO6
Molecular Weight559.58 g/mol
Exact Mass559.22
IUPAC Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone
SMILESCC1(C)OC[C@H](Cn2c(C(C)(C)CO)cc3cc(CC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)c(F)cc32)O1
InChIInChI=1S/C30H32F3NO6/c1-27(2,16-35)25-10-18-9-17(21(31)13-22(18)34(25)14-20-15-37-28(3,4)38-20)11-26(36)29(7-8-29)19-5-6-23-24(12-19)40-30(32,33)39-23/h5-6,9-10,12-13,20,35H,7-8,11,14-16H2,1-4H3/t20-/m0/s1
InChIKeyZIAPQXWYALGURM-FQEVSTJZSA-N
XLogP5.37
TPSA79.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.58
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone?
The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone (CID 58201799) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-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-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone?
The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone is CC1(C)OC[C@H](Cn2c(C(C)(C)CO)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-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone?
The InChIKey is ZIAPQXWYALGURM-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H32F3NO6/c1-27(2,16-35)25-10-18-9-17(21(31)13-22(18)34(25)14-20-15-37-28(3,4)38-20)11-26(36)29(7-8-29)19-5-6-23-24(12-19)40-30(32,33)39-23/h5-6,9-10,12-13,20,35H,7-8,11,14-16H2,1-4H3/t20-/m0/s1.
What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone?
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone has a molecular weight of 559.58 g/mol, XLogP of 5.37, 8 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-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]ethanone is sourced from PubChem (CID 58201799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).