4-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-3-hydroxybutanoic acid

C28H29F2NO6 — CID 58183196

IUPAC4-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-3-hydroxybutanoic acid
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)CC(=O)O
InChIInChI=1S/C28H29F2NO6/c1-26(2,3)23-12-17-10-16(4-6-20(17)31(23)15-19(32)14-25(34)35)11-24(33)27(8-9-27)18-5-7-21-22(13-18)37-28(29,30)36-21/h4-7,10,12-13,19,32H,8-9,11,14-15H2,1-3H3,(H,34,35)
InChIKeyWOLOGGJZJGCHBF-UHFFFAOYSA-N
MW513.54 g/mol
LogP4.94
Rot. Bonds8

About 4-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-3-hydroxybutanoic acid

4-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-3-hydroxybutanoic acid (PubChem CID 58183196) has the molecular formula C28H29F2NO6 and a molecular weight of 513.54 g/mol. Its IUPAC name is 4-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-3-hydroxybutanoic acid
PubChem CID58183196
Molecular FormulaC28H29F2NO6
Molecular Weight513.54 g/mol
Exact Mass513.20
IUPAC Name4-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-3-hydroxybutanoic acid
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)CC(=O)O
InChIInChI=1S/C28H29F2NO6/c1-26(2,3)23-12-17-10-16(4-6-20(17)31(23)15-19(32)14-25(34)35)11-24(33)27(8-9-27)18-5-7-21-22(13-18)37-28(29,30)36-21/h4-7,10,12-13,19,32H,8-9,11,14-15H2,1-3H3,(H,34,35)
InChIKeyWOLOGGJZJGCHBF-UHFFFAOYSA-N
XLogP4.94
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-3-hydroxybutanoic acid with MolForge

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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
N-(2-tert-butyl-4-cyano-1-(2-hydroxyethyl)-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 46199645
(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
(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-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 24762821
N-[2-tert-butyl-1-(2,3-dihydroxypropyl)-7-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 24762902
N-[2-tert-butyl-1-(2-hydroxy-3-methoxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 24762983

Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-3-hydroxybutanoic acid?
The IUPAC name of 4-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-3-hydroxybutanoic acid (CID 58183196) is 4-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-3-hydroxybutanoic acid is CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)CC(=O)O.
What is the InChIKey of 4-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-3-hydroxybutanoic acid?
The InChIKey is WOLOGGJZJGCHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2NO6/c1-26(2,3)23-12-17-10-16(4-6-20(17)31(23)15-19(32)14-25(34)35)11-24(33)27(8-9-27)18-5-7-21-22(13-18)37-28(29,30)36-21/h4-7,10,12-13,19,32H,8-9,11,14-15H2,1-3H3,(H,34,35).
What are the key properties of 4-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-3-hydroxybutanoic acid?
4-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-3-hydroxybutanoic acid has a molecular weight of 513.54 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-3-hydroxybutanoic acid is sourced from PubChem (CID 58183196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).