1-[3-[2-(dibutylamino)ethyl]-4-phenylmethoxy-1H-indol-7-yl]-2,2,2-trifluoroethanone

C27H33F3N2O2 — CID 163387084

IUPAC1-[3-[2-(dibutylamino)ethyl]-4-phenylmethoxy-1H-indol-7-yl]-2,2,2-trifluoroethanone
SMILESCCCCN(CCCC)CCc1c[nH]c2c(C(=O)C(F)(F)F)ccc(OCc3ccccc3)c12
InChIInChI=1S/C27H33F3N2O2/c1-3-5-15-32(16-6-4-2)17-14-21-18-31-25-22(26(33)27(28,29)30)12-13-23(24(21)25)34-19-20-10-8-7-9-11-20/h7-13,18,31H,3-6,14-17,19H2,1-2H3
InChIKeyJLLARZVGDQFKOX-UHFFFAOYSA-N
MW474.57 g/mol
LogP6.94
Rot. Bonds13

About 1-[3-[2-(dibutylamino)ethyl]-4-phenylmethoxy-1H-indol-7-yl]-2,2,2-trifluoroethanone

1-[3-[2-(dibutylamino)ethyl]-4-phenylmethoxy-1H-indol-7-yl]-2,2,2-trifluoroethanone (PubChem CID 163387084) has the molecular formula C27H33F3N2O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-[3-[2-(dibutylamino)ethyl]-4-phenylmethoxy-1H-indol-7-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-[2-(dibutylamino)ethyl]-4-phenylmethoxy-1H-indol-7-yl]-2,2,2-trifluoroethanone
PubChem CID163387084
Molecular FormulaC27H33F3N2O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name1-[3-[2-(dibutylamino)ethyl]-4-phenylmethoxy-1H-indol-7-yl]-2,2,2-trifluoroethanone
SMILESCCCCN(CCCC)CCc1c[nH]c2c(C(=O)C(F)(F)F)ccc(OCc3ccccc3)c12
InChIInChI=1S/C27H33F3N2O2/c1-3-5-15-32(16-6-4-2)17-14-21-18-31-25-22(26(33)27(28,29)30)12-13-23(24(21)25)34-19-20-10-8-7-9-11-20/h7-13,18,31H,3-6,14-17,19H2,1-2H3
InChIKeyJLLARZVGDQFKOX-UHFFFAOYSA-N
XLogP6.94
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-[2-(dibutylamino)ethyl]-4-phenylmethoxy-1H-indol-7-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)-N,N-dimethylethanamine
CID 11014184
N,N-diethyl-2-(7-methyl-4-phenylmethoxy-1H-indol-3-yl)-2-oxoacetamide
CID 168946916
1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea
CID 54410248
N-benzyl-N-[2-[[7-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-4-yl]oxy]ethyl]-2,2,2-trifluoroacetamide
CID 10553198
2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanone
CID 83951245
N-[2-(4-phenylmethoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride
CID 24801934
N-[(7-bromo-4-phenylmethoxy-1H-indol-3-yl)methyl]formamide
CID 10926449
N-methyl-N-[2-(4-phenylmethoxy-1H-indol-3-yl)ethyl]propan-2-amine
CID 156852024
N-[2-(dibutylamino)ethyl]-N-[(3-methyl-4-phenylmethoxyphenyl)methyl]-4-propylbenzamide
CID 142139821
2-butoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4941310
2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
CID 139559458
4-butyl-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide
CID 42701759

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dibutylamino)ethyl]-4-phenylmethoxy-1H-indol-7-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-[2-(dibutylamino)ethyl]-4-phenylmethoxy-1H-indol-7-yl]-2,2,2-trifluoroethanone (CID 163387084) is 1-[3-[2-(dibutylamino)ethyl]-4-phenylmethoxy-1H-indol-7-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-[2-(dibutylamino)ethyl]-4-phenylmethoxy-1H-indol-7-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-[2-(dibutylamino)ethyl]-4-phenylmethoxy-1H-indol-7-yl]-2,2,2-trifluoroethanone is CCCCN(CCCC)CCc1c[nH]c2c(C(=O)C(F)(F)F)ccc(OCc3ccccc3)c12.
What is the InChIKey of 1-[3-[2-(dibutylamino)ethyl]-4-phenylmethoxy-1H-indol-7-yl]-2,2,2-trifluoroethanone?
The InChIKey is JLLARZVGDQFKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O2/c1-3-5-15-32(16-6-4-2)17-14-21-18-31-25-22(26(33)27(28,29)30)12-13-23(24(21)25)34-19-20-10-8-7-9-11-20/h7-13,18,31H,3-6,14-17,19H2,1-2H3.
What are the key properties of 1-[3-[2-(dibutylamino)ethyl]-4-phenylmethoxy-1H-indol-7-yl]-2,2,2-trifluoroethanone?
1-[3-[2-(dibutylamino)ethyl]-4-phenylmethoxy-1H-indol-7-yl]-2,2,2-trifluoroethanone has a molecular weight of 474.57 g/mol, XLogP of 6.94, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dibutylamino)ethyl]-4-phenylmethoxy-1H-indol-7-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 163387084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).