N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine

C25H31FN2O4 — CID 46954458

IUPACN-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CN(Cc2[nH]c3ccc(F)cc3c2C)CC2CCCO2)c(OC)c1OC
InChIInChI=1S/C25H31FN2O4/c1-16-20-12-18(26)8-9-21(20)27-22(16)15-28(14-19-6-5-11-32-19)13-17-7-10-23(29-2)25(31-4)24(17)30-3/h7-10,12,19,27H,5-6,11,13-15H2,1-4H3
InChIKeyGUEHJZSSWCASIZ-UHFFFAOYSA-N
MW442.53 g/mol
LogP4.82
Rot. Bonds9

About N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine

N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine (PubChem CID 46954458) has the molecular formula C25H31FN2O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine.

Molecular Properties

Compound NameN-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
PubChem CID46954458
Molecular FormulaC25H31FN2O4
Molecular Weight442.53 g/mol
Exact Mass442.23
IUPAC NameN-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CN(Cc2[nH]c3ccc(F)cc3c2C)CC2CCCO2)c(OC)c1OC
InChIInChI=1S/C25H31FN2O4/c1-16-20-12-18(26)8-9-21(20)27-22(16)15-28(14-19-6-5-11-32-19)13-17-7-10-23(29-2)25(31-4)24(17)30-3/h7-10,12,19,27H,5-6,11,13-15H2,1-4H3
InChIKeyGUEHJZSSWCASIZ-UHFFFAOYSA-N
XLogP4.82
TPSA55.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 51497034
N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818450
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818433
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
CID 43818512
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818449
N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962825
5-[[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenol
CID 51497042
5-[[(3-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-2-methoxyphenol
CID 43818526
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818389
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 92589582
2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-4-fluoroaniline
CID 61433507
N-[(2,3-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818394

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
The IUPAC name of N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine (CID 46954458) is N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine.
What is the SMILES notation for N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
The canonical SMILES for N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine is COc1ccc(CN(Cc2[nH]c3ccc(F)cc3c2C)CC2CCCO2)c(OC)c1OC.
What is the InChIKey of N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
The InChIKey is GUEHJZSSWCASIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O4/c1-16-20-12-18(26)8-9-21(20)27-22(16)15-28(14-19-6-5-11-32-19)13-17-7-10-23(29-2)25(31-4)24(17)30-3/h7-10,12,19,27H,5-6,11,13-15H2,1-4H3.
What are the key properties of N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine has a molecular weight of 442.53 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine is sourced from PubChem (CID 46954458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).