N-[2-[4-[[5-butoxy-2-(2,6-dimethylphenyl)-3-fluoroindol-1-yl]methyl]phenyl]ethyl]cyclobutanamine

C33H39FN2O — CID 155635134

IUPACN-[2-[4-[[5-butoxy-2-(2,6-dimethylphenyl)-3-fluoroindol-1-yl]methyl]phenyl]ethyl]cyclobutanamine
SMILESCCCCOc1ccc2c(c1)c(F)c(-c1c(C)cccc1C)n2Cc1ccc(CCNC2CCC2)cc1
InChIInChI=1S/C33H39FN2O/c1-4-5-20-37-28-16-17-30-29(21-28)32(34)33(31-23(2)8-6-9-24(31)3)36(30)22-26-14-12-25(13-15-26)18-19-35-27-10-7-11-27/h6,8-9,12-17,21,27,35H,4-5,7,10-11,18-20,22H2,1-3H3
InChIKeyFNGIPTHIQVLPNR-UHFFFAOYSA-N
MW498.69 g/mol
LogP7.98
Rot. Bonds11

About N-[2-[4-[[5-butoxy-2-(2,6-dimethylphenyl)-3-fluoroindol-1-yl]methyl]phenyl]ethyl]cyclobutanamine

N-[2-[4-[[5-butoxy-2-(2,6-dimethylphenyl)-3-fluoroindol-1-yl]methyl]phenyl]ethyl]cyclobutanamine (PubChem CID 155635134) has the molecular formula C33H39FN2O and a molecular weight of 498.69 g/mol. Its IUPAC name is N-[2-[4-[[5-butoxy-2-(2,6-dimethylphenyl)-3-fluoroindol-1-yl]methyl]phenyl]ethyl]cyclobutanamine.

Molecular Properties

Compound NameN-[2-[4-[[5-butoxy-2-(2,6-dimethylphenyl)-3-fluoroindol-1-yl]methyl]phenyl]ethyl]cyclobutanamine
PubChem CID155635134
Molecular FormulaC33H39FN2O
Molecular Weight498.69 g/mol
Exact Mass498.30
IUPAC NameN-[2-[4-[[5-butoxy-2-(2,6-dimethylphenyl)-3-fluoroindol-1-yl]methyl]phenyl]ethyl]cyclobutanamine
SMILESCCCCOc1ccc2c(c1)c(F)c(-c1c(C)cccc1C)n2Cc1ccc(CCNC2CCC2)cc1
InChIInChI=1S/C33H39FN2O/c1-4-5-20-37-28-16-17-30-29(21-28)32(34)33(31-23(2)8-6-9-24(31)3)36(30)22-26-14-12-25(13-15-26)18-19-35-27-10-7-11-27/h6,8-9,12-17,21,27,35H,4-5,7,10-11,18-20,22H2,1-3H3
InChIKeyFNGIPTHIQVLPNR-UHFFFAOYSA-N
XLogP7.98
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[2-(2,6-dimethylphenyl)-3-fluoro-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethanol
CID 155265382
2-[4-[[5-butoxy-3-fluoro-2-(4-methoxy-2-methylphenyl)indol-1-yl]methyl]phenyl]-N-(2-fluoroethyl)ethanamine
CID 155635154
N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine
CID 155635089
2-[4-[[5-butoxy-3-fluoro-2-(4-methoxyphenyl)indol-1-yl]methyl]phenyl]ethanol
CID 155635050
2-[4-[[2-(2,6-dimethylphenyl)-3-fluoro-5-methylindol-1-yl]methyl]phenyl]ethanol
CID 174246583
N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine
CID 155635039
1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol
CID 139331404
N-[2-(4-butylphenoxy)ethyl]cycloheptanamine
CID 115493422
N-ethyl-2-[4-[[3-fluoro-5-methyl-2-(2-methylphenyl)indol-1-yl]methyl]phenyl]ethanamine
CID 174246607
N-[2-(3-propoxyphenyl)ethyl]cyclopropanamine
CID 64866845
2-[4-[[3-fluoro-2-(4-methoxy-2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethanamine
CID 155265344
2-[2-[4-[[3-fluoro-2-(2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione
CID 139336363

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[5-butoxy-2-(2,6-dimethylphenyl)-3-fluoroindol-1-yl]methyl]phenyl]ethyl]cyclobutanamine?
The IUPAC name of N-[2-[4-[[5-butoxy-2-(2,6-dimethylphenyl)-3-fluoroindol-1-yl]methyl]phenyl]ethyl]cyclobutanamine (CID 155635134) is N-[2-[4-[[5-butoxy-2-(2,6-dimethylphenyl)-3-fluoroindol-1-yl]methyl]phenyl]ethyl]cyclobutanamine.
What is the SMILES notation for N-[2-[4-[[5-butoxy-2-(2,6-dimethylphenyl)-3-fluoroindol-1-yl]methyl]phenyl]ethyl]cyclobutanamine?
The canonical SMILES for N-[2-[4-[[5-butoxy-2-(2,6-dimethylphenyl)-3-fluoroindol-1-yl]methyl]phenyl]ethyl]cyclobutanamine is CCCCOc1ccc2c(c1)c(F)c(-c1c(C)cccc1C)n2Cc1ccc(CCNC2CCC2)cc1.
What is the InChIKey of N-[2-[4-[[5-butoxy-2-(2,6-dimethylphenyl)-3-fluoroindol-1-yl]methyl]phenyl]ethyl]cyclobutanamine?
The InChIKey is FNGIPTHIQVLPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN2O/c1-4-5-20-37-28-16-17-30-29(21-28)32(34)33(31-23(2)8-6-9-24(31)3)36(30)22-26-14-12-25(13-15-26)18-19-35-27-10-7-11-27/h6,8-9,12-17,21,27,35H,4-5,7,10-11,18-20,22H2,1-3H3.
What are the key properties of N-[2-[4-[[5-butoxy-2-(2,6-dimethylphenyl)-3-fluoroindol-1-yl]methyl]phenyl]ethyl]cyclobutanamine?
N-[2-[4-[[5-butoxy-2-(2,6-dimethylphenyl)-3-fluoroindol-1-yl]methyl]phenyl]ethyl]cyclobutanamine has a molecular weight of 498.69 g/mol, XLogP of 7.98, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[5-butoxy-2-(2,6-dimethylphenyl)-3-fluoroindol-1-yl]methyl]phenyl]ethyl]cyclobutanamine is sourced from PubChem (CID 155635134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).