3-[2-[4-(difluoromethoxymethyl)azepan-1-yl]ethyl]-5-methoxy-1H-indole

C19H26F2N2O2 — CID 176862217

IUPAC3-[2-[4-(difluoromethoxymethyl)azepan-1-yl]ethyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(CCN3CCCC(COC(F)F)CC3)c2c1
InChIInChI=1S/C19H26F2N2O2/c1-24-16-4-5-18-17(11-16)15(12-22-18)7-10-23-8-2-3-14(6-9-23)13-25-19(20)21/h4-5,11-12,14,19,22H,2-3,6-10,13H2,1H3
InChIKeyIZBIWDXDTFTHOL-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.06
Rot. Bonds7

About 3-[2-[4-(difluoromethoxymethyl)azepan-1-yl]ethyl]-5-methoxy-1H-indole

3-[2-[4-(difluoromethoxymethyl)azepan-1-yl]ethyl]-5-methoxy-1H-indole (PubChem CID 176862217) has the molecular formula C19H26F2N2O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[2-[4-(difluoromethoxymethyl)azepan-1-yl]ethyl]-5-methoxy-1H-indole.

Molecular Properties

Compound Name3-[2-[4-(difluoromethoxymethyl)azepan-1-yl]ethyl]-5-methoxy-1H-indole
PubChem CID176862217
Molecular FormulaC19H26F2N2O2
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name3-[2-[4-(difluoromethoxymethyl)azepan-1-yl]ethyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(CCN3CCCC(COC(F)F)CC3)c2c1
InChIInChI=1S/C19H26F2N2O2/c1-24-16-4-5-18-17(11-16)15(12-22-18)7-10-23-8-2-3-14(6-9-23)13-25-19(20)21/h4-5,11-12,14,19,22H,2-3,6-10,13H2,1H3
InChIKeyIZBIWDXDTFTHOL-UHFFFAOYSA-N
XLogP4.06
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(2R)-2-(difluoromethoxy)azetidin-1-yl]ethyl]-5-methoxy-1H-indole
CID 176862274
3-[2-[(2S)-2-(difluoromethoxy)azetidin-1-yl]ethyl]-5-methoxy-1H-indole
CID 176862202
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3,5-diamine
CID 102230597
3-(2-cyclohexylethyl)-5-methoxy-1H-indole
CID 106985417
3-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854734
3-[3-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72734844
3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-5-methoxy-1H-indole
CID 170277434
5-methoxy-3-[(1-methylazetidin-2-yl)methyl]-1H-indole
CID 19970245
3-[[(2R)-1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854698
3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72735021
tert-butyl-dimethyl-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-5-yl]oxy]silane
CID 174163040
5-methoxy-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indole
CID 176854789

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(difluoromethoxymethyl)azepan-1-yl]ethyl]-5-methoxy-1H-indole?
The IUPAC name of 3-[2-[4-(difluoromethoxymethyl)azepan-1-yl]ethyl]-5-methoxy-1H-indole (CID 176862217) is 3-[2-[4-(difluoromethoxymethyl)azepan-1-yl]ethyl]-5-methoxy-1H-indole.
What is the SMILES notation for 3-[2-[4-(difluoromethoxymethyl)azepan-1-yl]ethyl]-5-methoxy-1H-indole?
The canonical SMILES for 3-[2-[4-(difluoromethoxymethyl)azepan-1-yl]ethyl]-5-methoxy-1H-indole is COc1ccc2[nH]cc(CCN3CCCC(COC(F)F)CC3)c2c1.
What is the InChIKey of 3-[2-[4-(difluoromethoxymethyl)azepan-1-yl]ethyl]-5-methoxy-1H-indole?
The InChIKey is IZBIWDXDTFTHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O2/c1-24-16-4-5-18-17(11-16)15(12-22-18)7-10-23-8-2-3-14(6-9-23)13-25-19(20)21/h4-5,11-12,14,19,22H,2-3,6-10,13H2,1H3.
What are the key properties of 3-[2-[4-(difluoromethoxymethyl)azepan-1-yl]ethyl]-5-methoxy-1H-indole?
3-[2-[4-(difluoromethoxymethyl)azepan-1-yl]ethyl]-5-methoxy-1H-indole has a molecular weight of 352.43 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(difluoromethoxymethyl)azepan-1-yl]ethyl]-5-methoxy-1H-indole is sourced from PubChem (CID 176862217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).