methyl 4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butanoate

C41H39NO5 — CID 167478465

IUPACmethyl 4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(CC2(C)C(c3ccc(OCc4ccccc4)cc3)=Nc3ccc(OCc4ccccc4)cc32)cc1
InChIInChI=1S/C41H39NO5/c1-41(27-30-15-19-34(20-16-30)45-25-9-14-39(43)44-2)37-26-36(47-29-32-12-7-4-8-13-32)23-24-38(37)42-40(41)33-17-21-35(22-18-33)46-28-31-10-5-3-6-11-31/h3-8,10-13,15-24,26H,9,14,25,27-29H2,1-2H3
InChIKeyADPAVHLAYKRQDE-UHFFFAOYSA-N
MW625.77 g/mol
LogP8.81
Rot. Bonds14

About methyl 4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butanoate

methyl 4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butanoate (PubChem CID 167478465) has the molecular formula C41H39NO5 and a molecular weight of 625.77 g/mol. Its IUPAC name is methyl 4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butanoate
PubChem CID167478465
Molecular FormulaC41H39NO5
Molecular Weight625.77 g/mol
Exact Mass625.28
IUPAC Namemethyl 4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(CC2(C)C(c3ccc(OCc4ccccc4)cc3)=Nc3ccc(OCc4ccccc4)cc32)cc1
InChIInChI=1S/C41H39NO5/c1-41(27-30-15-19-34(20-16-30)45-25-9-14-39(43)44-2)37-26-36(47-29-32-12-7-4-8-13-32)23-24-38(37)42-40(41)33-17-21-35(22-18-33)46-28-31-10-5-3-6-11-31/h3-8,10-13,15-24,26H,9,14,25,27-29H2,1-2H3
InChIKeyADPAVHLAYKRQDE-UHFFFAOYSA-N
XLogP8.81
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-methyl-7-[2-[4-[4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione
CID 167478632
2,3,3-trimethyl-5-phenylmethoxyindole
CID 153467530
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
methyl hypoiodite;methyl 3-(4-phenylmethoxyphenyl)propanoate
CID 142194241
(4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate
CID 19184489
[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
CID 101126804
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate
CID 67485483
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
CID 67685934
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butanoate (CID 167478465) is methyl 4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butanoate is COC(=O)CCCOc1ccc(CC2(C)C(c3ccc(OCc4ccccc4)cc3)=Nc3ccc(OCc4ccccc4)cc32)cc1.
What is the InChIKey of methyl 4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butanoate?
The InChIKey is ADPAVHLAYKRQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39NO5/c1-41(27-30-15-19-34(20-16-30)45-25-9-14-39(43)44-2)37-26-36(47-29-32-12-7-4-8-13-32)23-24-38(37)42-40(41)33-17-21-35(22-18-33)46-28-31-10-5-3-6-11-31/h3-8,10-13,15-24,26H,9,14,25,27-29H2,1-2H3.
What are the key properties of methyl 4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butanoate?
methyl 4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butanoate has a molecular weight of 625.77 g/mol, XLogP of 8.81, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butanoate is sourced from PubChem (CID 167478465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).