2-[4-[[5-butoxy-3-fluoro-2-(4-methoxy-2-methylphenyl)indol-1-yl]methyl]phenyl]-N-(2-fluoroethyl)ethanamine

C31H36F2N2O2 — CID 155635154

IUPAC2-[4-[[5-butoxy-3-fluoro-2-(4-methoxy-2-methylphenyl)indol-1-yl]methyl]phenyl]-N-(2-fluoroethyl)ethanamine
SMILESCCCCOc1ccc2c(c1)c(F)c(-c1ccc(OC)cc1C)n2Cc1ccc(CCNCCF)cc1
InChIInChI=1S/C31H36F2N2O2/c1-4-5-18-37-26-11-13-29-28(20-26)30(33)31(27-12-10-25(36-3)19-22(27)2)35(29)21-24-8-6-23(7-9-24)14-16-34-17-15-32/h6-13,19-20,34H,4-5,14-18,21H2,1-3H3
InChIKeyUDZXFIFKZBOCGI-UHFFFAOYSA-N
MW506.64 g/mol
LogP7.09
Rot. Bonds13

About 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxy-2-methylphenyl)indol-1-yl]methyl]phenyl]-N-(2-fluoroethyl)ethanamine

2-[4-[[5-butoxy-3-fluoro-2-(4-methoxy-2-methylphenyl)indol-1-yl]methyl]phenyl]-N-(2-fluoroethyl)ethanamine (PubChem CID 155635154) has the molecular formula C31H36F2N2O2 and a molecular weight of 506.64 g/mol. Its IUPAC name is 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxy-2-methylphenyl)indol-1-yl]methyl]phenyl]-N-(2-fluoroethyl)ethanamine.

Molecular Properties

Compound Name2-[4-[[5-butoxy-3-fluoro-2-(4-methoxy-2-methylphenyl)indol-1-yl]methyl]phenyl]-N-(2-fluoroethyl)ethanamine
PubChem CID155635154
Molecular FormulaC31H36F2N2O2
Molecular Weight506.64 g/mol
Exact Mass506.27
IUPAC Name2-[4-[[5-butoxy-3-fluoro-2-(4-methoxy-2-methylphenyl)indol-1-yl]methyl]phenyl]-N-(2-fluoroethyl)ethanamine
SMILESCCCCOc1ccc2c(c1)c(F)c(-c1ccc(OC)cc1C)n2Cc1ccc(CCNCCF)cc1
InChIInChI=1S/C31H36F2N2O2/c1-4-5-18-37-26-11-13-29-28(20-26)30(33)31(27-12-10-25(36-3)19-22(27)2)35(29)21-24-8-6-23(7-9-24)14-16-34-17-15-32/h6-13,19-20,34H,4-5,14-18,21H2,1-3H3
InChIKeyUDZXFIFKZBOCGI-UHFFFAOYSA-N
XLogP7.09
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine
CID 155635089
2-[4-[[3-fluoro-2-(4-methoxy-2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethanamine
CID 155265344
2-[4-[[5-butoxy-3-fluoro-2-(4-methoxyphenyl)indol-1-yl]methyl]phenyl]ethanol
CID 155635050
N-[2-[4-[[5-butoxy-2-(2,6-dimethylphenyl)-3-fluoroindol-1-yl]methyl]phenyl]ethyl]cyclobutanamine
CID 155635134
N-ethyl-2-[4-[[3-fluoro-5-methyl-2-(2-methylphenyl)indol-1-yl]methyl]phenyl]ethanamine
CID 174246607
1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol
CID 139331404
2-[2-[4-[[3-fluoro-2-(2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione
CID 139336363
2-[4-[[3-chloro-2-(4-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]-N-ethylethanamine
CID 139336520
2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(pentylamino)ethoxy]phenyl]methyl]indol-5-ol
CID 70202702
2-[4-[[2-(2,6-dimethylphenyl)-3-fluoro-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethanol
CID 155265382
tert-butyl-[2-[4-[[3-fluoro-2-(2-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethoxy]-dimethylsilane
CID 150361755
N-[2-(4-methoxyphenyl)ethyl]heptan-1-amine
CID 43089137

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxy-2-methylphenyl)indol-1-yl]methyl]phenyl]-N-(2-fluoroethyl)ethanamine?
The IUPAC name of 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxy-2-methylphenyl)indol-1-yl]methyl]phenyl]-N-(2-fluoroethyl)ethanamine (CID 155635154) is 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxy-2-methylphenyl)indol-1-yl]methyl]phenyl]-N-(2-fluoroethyl)ethanamine.
What is the SMILES notation for 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxy-2-methylphenyl)indol-1-yl]methyl]phenyl]-N-(2-fluoroethyl)ethanamine?
The canonical SMILES for 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxy-2-methylphenyl)indol-1-yl]methyl]phenyl]-N-(2-fluoroethyl)ethanamine is CCCCOc1ccc2c(c1)c(F)c(-c1ccc(OC)cc1C)n2Cc1ccc(CCNCCF)cc1.
What is the InChIKey of 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxy-2-methylphenyl)indol-1-yl]methyl]phenyl]-N-(2-fluoroethyl)ethanamine?
The InChIKey is UDZXFIFKZBOCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O2/c1-4-5-18-37-26-11-13-29-28(20-26)30(33)31(27-12-10-25(36-3)19-22(27)2)35(29)21-24-8-6-23(7-9-24)14-16-34-17-15-32/h6-13,19-20,34H,4-5,14-18,21H2,1-3H3.
What are the key properties of 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxy-2-methylphenyl)indol-1-yl]methyl]phenyl]-N-(2-fluoroethyl)ethanamine?
2-[4-[[5-butoxy-3-fluoro-2-(4-methoxy-2-methylphenyl)indol-1-yl]methyl]phenyl]-N-(2-fluoroethyl)ethanamine has a molecular weight of 506.64 g/mol, XLogP of 7.09, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-butoxy-3-fluoro-2-(4-methoxy-2-methylphenyl)indol-1-yl]methyl]phenyl]-N-(2-fluoroethyl)ethanamine is sourced from PubChem (CID 155635154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).