1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone

C27H30FNO4 — CID 58183256

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1CCCO
InChIInChI=1S/C27H30FNO4/c1-26(2,3)24-12-18-11-17(20(28)15-21(18)29(24)9-4-10-30)13-25(31)27(7-8-27)19-5-6-22-23(14-19)33-16-32-22/h5-6,11-12,14-15,30H,4,7-10,13,16H2,1-3H3
InChIKeyBUUBUOCMFKPBLW-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.03
Rot. Bonds7

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone (PubChem CID 58183256) has the molecular formula C27H30FNO4 and a molecular weight of 451.54 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone
PubChem CID58183256
Molecular FormulaC27H30FNO4
Molecular Weight451.54 g/mol
Exact Mass451.22
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1CCCO
InChIInChI=1S/C27H30FNO4/c1-26(2,3)24-12-18-11-17(20(28)15-21(18)29(24)9-4-10-30)13-25(31)27(7-8-27)19-5-6-22-23(14-19)33-16-32-22/h5-6,11-12,14-15,30H,4,7-10,13,16H2,1-3H3
InChIKeyBUUBUOCMFKPBLW-UHFFFAOYSA-N
XLogP5.03
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone (CID 58183256) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone is CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1CCCO.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone?
The InChIKey is BUUBUOCMFKPBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO4/c1-26(2,3)24-12-18-11-17(20(28)15-21(18)29(24)9-4-10-30)13-25(31)27(7-8-27)19-5-6-22-23(14-19)33-16-32-22/h5-6,11-12,14-15,30H,4,7-10,13,16H2,1-3H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone has a molecular weight of 451.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone is sourced from PubChem (CID 58183256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).