[6-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

C22H28BrNO2 — CID 24768492

IUPAC[6-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(Br)ccc23)C1(C)C
InChIInChI=1S/C22H28BrNO2/c1-21(2)20(22(21,3)4)19(25)17-13-24(12-14-7-9-26-10-8-14)18-11-15(23)5-6-16(17)18/h5-6,11,13-14,20H,7-10,12H2,1-4H3
InChIKeyKGRNLURBZOQGDM-UHFFFAOYSA-N
MW418.38 g/mol
LogP5.70
Rot. Bonds4

About [6-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

[6-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (PubChem CID 24768492) has the molecular formula C22H28BrNO2 and a molecular weight of 418.38 g/mol. Its IUPAC name is [6-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.

Molecular Properties

Compound Name[6-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
PubChem CID24768492
Molecular FormulaC22H28BrNO2
Molecular Weight418.38 g/mol
Exact Mass417.13
IUPAC Name[6-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(Br)ccc23)C1(C)C
InChIInChI=1S/C22H28BrNO2/c1-21(2)20(22(21,3)4)19(25)17-13-24(12-14-7-9-26-10-8-14)18-11-15(23)5-6-16(17)18/h5-6,11,13-14,20H,7-10,12H2,1-4H3
InChIKeyKGRNLURBZOQGDM-UHFFFAOYSA-N
XLogP5.70
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.38
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The IUPAC name of [6-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (CID 24768492) is [6-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.
What is the SMILES notation for [6-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The canonical SMILES for [6-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(Br)ccc23)C1(C)C.
What is the InChIKey of [6-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The InChIKey is KGRNLURBZOQGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO2/c1-21(2)20(22(21,3)4)19(25)17-13-24(12-14-7-9-26-10-8-14)18-11-15(23)5-6-16(17)18/h5-6,11,13-14,20H,7-10,12H2,1-4H3.
What are the key properties of [6-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
[6-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone has a molecular weight of 418.38 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is sourced from PubChem (CID 24768492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).