4-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]butan-1-one

C29H33F2NO5 — CID 90986374

IUPAC4-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]butan-1-one
SMILESCC(C)(C)c1cc2cc(CCCC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)CO
InChIInChI=1S/C29H33F2NO5/c1-27(2,3)25-14-19-13-18(7-9-22(19)32(25)16-21(34)17-33)5-4-6-26(35)28(11-12-28)20-8-10-23-24(15-20)37-29(30,31)36-23/h7-10,13-15,21,33-34H,4-6,11-12,16-17H2,1-3H3
InChIKeyOHJKOEUSQBQQLC-UHFFFAOYSA-N
MW513.58 g/mol
LogP5.24
Rot. Bonds9

About 4-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]butan-1-one

4-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]butan-1-one (PubChem CID 90986374) has the molecular formula C29H33F2NO5 and a molecular weight of 513.58 g/mol. Its IUPAC name is 4-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]butan-1-one.

Molecular Properties

Compound Name4-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]butan-1-one
PubChem CID90986374
Molecular FormulaC29H33F2NO5
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC Name4-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]butan-1-one
SMILESCC(C)(C)c1cc2cc(CCCC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)CO
InChIInChI=1S/C29H33F2NO5/c1-27(2,3)25-14-19-13-18(7-9-22(19)32(25)16-21(34)17-33)5-4-6-26(35)28(11-12-28)20-8-10-23-24(15-20)37-29(30,31)36-23/h7-10,13-15,21,33-34H,4-6,11-12,16-17H2,1-3H3
InChIKeyOHJKOEUSQBQQLC-UHFFFAOYSA-N
XLogP5.24
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide
CID 46199648
(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
N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-7-methoxyindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 24762491
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]butan-1-one?
The IUPAC name of 4-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]butan-1-one (CID 90986374) is 4-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]butan-1-one.
What is the SMILES notation for 4-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]butan-1-one?
The canonical SMILES for 4-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]butan-1-one is CC(C)(C)c1cc2cc(CCCC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)CO.
What is the InChIKey of 4-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]butan-1-one?
The InChIKey is OHJKOEUSQBQQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2NO5/c1-27(2,3)25-14-19-13-18(7-9-22(19)32(25)16-21(34)17-33)5-4-6-26(35)28(11-12-28)20-8-10-23-24(15-20)37-29(30,31)36-23/h7-10,13-15,21,33-34H,4-6,11-12,16-17H2,1-3H3.
What are the key properties of 4-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]butan-1-one?
4-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]butan-1-one has a molecular weight of 513.58 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]butan-1-one is sourced from PubChem (CID 90986374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).