1-[3-[[2-[4-[5-[[3-[(dimethylamino)methyl]phenyl]methoxy]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine

C42H42N4O2 — CID 161052484

IUPAC1-[3-[[2-[4-[5-[[3-[(dimethylamino)methyl]phenyl]methoxy]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cccc(COc2ccc3c(c2)CC(c2ccc(C4=Nc5ccc(OCc6cccc(CN(C)C)c6)cc5C4)cc2)=N3)c1
InChIInChI=1S/C42H42N4O2/c1-45(2)25-29-7-5-9-31(19-29)27-47-37-15-17-39-35(21-37)23-41(43-39)33-11-13-34(14-12-33)42-24-36-22-38(16-18-40(36)44-42)48-28-32-10-6-8-30(20-32)26-46(3)4/h5-22H,23-28H2,1-4H3
InChIKeyUCHXOGDOHGFYJE-UHFFFAOYSA-N
MW634.82 g/mol
LogP8.32
Rot. Bonds12

About 1-[3-[[2-[4-[5-[[3-[(dimethylamino)methyl]phenyl]methoxy]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine

1-[3-[[2-[4-[5-[[3-[(dimethylamino)methyl]phenyl]methoxy]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine (PubChem CID 161052484) has the molecular formula C42H42N4O2 and a molecular weight of 634.82 g/mol. Its IUPAC name is 1-[3-[[2-[4-[5-[[3-[(dimethylamino)methyl]phenyl]methoxy]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[3-[[2-[4-[5-[[3-[(dimethylamino)methyl]phenyl]methoxy]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine
PubChem CID161052484
Molecular FormulaC42H42N4O2
Molecular Weight634.82 g/mol
Exact Mass634.33
IUPAC Name1-[3-[[2-[4-[5-[[3-[(dimethylamino)methyl]phenyl]methoxy]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cccc(COc2ccc3c(c2)CC(c2ccc(C4=Nc5ccc(OCc6cccc(CN(C)C)c6)cc5C4)cc2)=N3)c1
InChIInChI=1S/C42H42N4O2/c1-45(2)25-29-7-5-9-31(19-29)27-47-37-15-17-39-35(21-37)23-41(43-39)33-11-13-34(14-12-33)42-24-36-22-38(16-18-40(36)44-42)48-28-32-10-6-8-30(20-32)26-46(3)4/h5-22H,23-28H2,1-4H3
InChIKeyUCHXOGDOHGFYJE-UHFFFAOYSA-N
XLogP8.32
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(dimethylamino)methyl]-5-[(3-trimethylsilylphenyl)methoxy]phenyl]-N,N-dimethylmethanamine
CID 11049497
N-cyclopropyl-4-[5-[(4-isocyanophenyl)methoxy]-3H-indol-2-yl]benzamide
CID 147629067
N-[1-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydroimidazol-2-yl]-2-[4-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenyl]-3H-indol-5-amine
CID 158717809
3-[[4-[(dimethylamino)methyl]phenyl]methoxy]phenol
CID 155241644
1-[3-[(2-ethylphenoxy)methyl]phenyl]-N,N-dimethylmethanamine
CID 52935326
2-(4-butoxyphenyl)-5-(4-methylpiperazin-1-yl)-3H-indole;3-[4-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]phenoxy]propan-1-amine
CID 159417936
3-[[7-[(3-aminophenyl)methoxy]-9H-fluoren-2-yl]oxymethyl]aniline
CID 89312244
N,N-dimethyl-1-[3-[(5-methyl-1,3-oxazolidin-5-yl)methoxy]phenyl]methanamine
CID 56617500
1-[4-[[2-[4-[6-[[4-[(dimethylamino)methyl]phenyl]methoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine
CID 138649430
2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine
CID 59065578
1-[6-[(3-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylmethanamine
CID 18361480
N,N-dimethyl-1-[3-(3-methylbutoxy)phenyl]methanamine
CID 142090571

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[4-[5-[[3-[(dimethylamino)methyl]phenyl]methoxy]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[3-[[2-[4-[5-[[3-[(dimethylamino)methyl]phenyl]methoxy]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine (CID 161052484) is 1-[3-[[2-[4-[5-[[3-[(dimethylamino)methyl]phenyl]methoxy]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[3-[[2-[4-[5-[[3-[(dimethylamino)methyl]phenyl]methoxy]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[3-[[2-[4-[5-[[3-[(dimethylamino)methyl]phenyl]methoxy]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine is CN(C)Cc1cccc(COc2ccc3c(c2)CC(c2ccc(C4=Nc5ccc(OCc6cccc(CN(C)C)c6)cc5C4)cc2)=N3)c1.
What is the InChIKey of 1-[3-[[2-[4-[5-[[3-[(dimethylamino)methyl]phenyl]methoxy]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine?
The InChIKey is UCHXOGDOHGFYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O2/c1-45(2)25-29-7-5-9-31(19-29)27-47-37-15-17-39-35(21-37)23-41(43-39)33-11-13-34(14-12-33)42-24-36-22-38(16-18-40(36)44-42)48-28-32-10-6-8-30(20-32)26-46(3)4/h5-22H,23-28H2,1-4H3.
What are the key properties of 1-[3-[[2-[4-[5-[[3-[(dimethylamino)methyl]phenyl]methoxy]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine?
1-[3-[[2-[4-[5-[[3-[(dimethylamino)methyl]phenyl]methoxy]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine has a molecular weight of 634.82 g/mol, XLogP of 8.32, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[4-[5-[[3-[(dimethylamino)methyl]phenyl]methoxy]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 161052484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).