1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone

C27H30FNO5 — CID 58183304

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1C[C@@H](O)CO
InChIInChI=1S/C27H30FNO5/c1-26(2,3)24-9-17-8-16(20(28)12-21(17)29(24)13-19(31)14-30)10-25(32)27(6-7-27)18-4-5-22-23(11-18)34-15-33-22/h4-5,8-9,11-12,19,30-31H,6-7,10,13-15H2,1-3H3/t19-/m1/s1
InChIKeyUYSAIRHGFVGOBY-LJQANCHMSA-N
MW467.54 g/mol
LogP4.00
Rot. Bonds7

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone (PubChem CID 58183304) has the molecular formula C27H30FNO5 and a molecular weight of 467.54 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone
PubChem CID58183304
Molecular FormulaC27H30FNO5
Molecular Weight467.54 g/mol
Exact Mass467.21
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1C[C@@H](O)CO
InChIInChI=1S/C27H30FNO5/c1-26(2,3)24-9-17-8-16(20(28)12-21(17)29(24)13-19(31)14-30)10-25(32)27(6-7-27)18-4-5-22-23(11-18)34-15-33-22/h4-5,8-9,11-12,19,30-31H,6-7,10,13-15H2,1-3H3/t19-/m1/s1
InChIKeyUYSAIRHGFVGOBY-LJQANCHMSA-N
XLogP4.00
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.00
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
(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-[3-[C-(1,3-benzodioxol-5-yl)-N-(1-methylpiperidin-4-yl)carbonimidoyl]-1-ethyl-2-hydroxyindol-5-yl]ethanone
CID 168317461
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 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone (CID 58183304) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone is CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1C[C@@H](O)CO.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone?
The InChIKey is UYSAIRHGFVGOBY-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30FNO5/c1-26(2,3)24-9-17-8-16(20(28)12-21(17)29(24)13-19(31)14-30)10-25(32)27(6-7-27)18-4-5-22-23(11-18)34-15-33-22/h4-5,8-9,11-12,19,30-31H,6-7,10,13-15H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone has a molecular weight of 467.54 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone is sourced from PubChem (CID 58183304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).