1-amino-3-(2-tert-butyl-5-propylindol-1-yl)propan-2-ol;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

C30H38F2N2O4 — CID 143988757

IUPAC1-amino-3-(2-tert-butyl-5-propylindol-1-yl)propan-2-ol;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILESCC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.CCCc1ccc2c(c1)cc(C(C)(C)C)n2CC(O)CN
InChIInChI=1S/C18H28N2O.C12H10F2O3/c1-5-6-13-7-8-16-14(9-13)10-17(18(2,3)4)20(16)12-15(21)11-19;1-7(15)11(4-5-11)8-2-3-9-10(6-8)17-12(13,14)16-9/h7-10,15,21H,5-6,11-12,19H2,1-4H3;2-3,6H,4-5H2,1H3
InChIKeyYFIQKKPEQZDNJX-UHFFFAOYSA-N
MW528.64 g/mol
LogP5.84
Rot. Bonds7

About 1-amino-3-(2-tert-butyl-5-propylindol-1-yl)propan-2-ol;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

1-amino-3-(2-tert-butyl-5-propylindol-1-yl)propan-2-ol;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 143988757) has the molecular formula C30H38F2N2O4 and a molecular weight of 528.64 g/mol. Its IUPAC name is 1-amino-3-(2-tert-butyl-5-propylindol-1-yl)propan-2-ol;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-amino-3-(2-tert-butyl-5-propylindol-1-yl)propan-2-ol;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
PubChem CID143988757
Molecular FormulaC30H38F2N2O4
Molecular Weight528.64 g/mol
Exact Mass528.28
IUPAC Name1-amino-3-(2-tert-butyl-5-propylindol-1-yl)propan-2-ol;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILESCC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.CCCc1ccc2c(c1)cc(C(C)(C)C)n2CC(O)CN
InChIInChI=1S/C18H28N2O.C12H10F2O3/c1-5-6-13-7-8-16-14(9-13)10-17(18(2,3)4)20(16)12-15(21)11-19;1-7(15)11(4-5-11)8-2-3-9-10(6-8)17-12(13,14)16-9/h7-10,15,21H,5-6,11-12,19H2,1-4H3;2-3,6H,4-5H2,1H3
InChIKeyYFIQKKPEQZDNJX-UHFFFAOYSA-N
XLogP5.84
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 55.84
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
2-[2-Tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium
CID 46199870
1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(6-fluoro-1,1-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-7-yl)cyclopropanecarboxamide
CID 59129480
N-[2-tert-butyl-1-[2-(dimethylamino)ethyl]-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 89681959
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

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-tert-butyl-5-propylindol-1-yl)propan-2-ol;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The IUPAC name of 1-amino-3-(2-tert-butyl-5-propylindol-1-yl)propan-2-ol;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 143988757) is 1-amino-3-(2-tert-butyl-5-propylindol-1-yl)propan-2-ol;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.
What is the SMILES notation for 1-amino-3-(2-tert-butyl-5-propylindol-1-yl)propan-2-ol;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The canonical SMILES for 1-amino-3-(2-tert-butyl-5-propylindol-1-yl)propan-2-ol;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is CC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.CCCc1ccc2c(c1)cc(C(C)(C)C)n2CC(O)CN.
What is the InChIKey of 1-amino-3-(2-tert-butyl-5-propylindol-1-yl)propan-2-ol;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The InChIKey is YFIQKKPEQZDNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O.C12H10F2O3/c1-5-6-13-7-8-16-14(9-13)10-17(18(2,3)4)20(16)12-15(21)11-19;1-7(15)11(4-5-11)8-2-3-9-10(6-8)17-12(13,14)16-9/h7-10,15,21H,5-6,11-12,19H2,1-4H3;2-3,6H,4-5H2,1H3.
What are the key properties of 1-amino-3-(2-tert-butyl-5-propylindol-1-yl)propan-2-ol;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
1-amino-3-(2-tert-butyl-5-propylindol-1-yl)propan-2-ol;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 528.64 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-tert-butyl-5-propylindol-1-yl)propan-2-ol;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 143988757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).