methyl 3-[2-[3-(1H-indol-5-yl)phenyl]-4-(2-phenylsulfanylethoxy)phenyl]propanoate

C32H29NO3S — CID 142669630

IUPACmethyl 3-[2-[3-(1H-indol-5-yl)phenyl]-4-(2-phenylsulfanylethoxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCSc2ccccc2)cc1-c1cccc(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C32H29NO3S/c1-35-32(34)15-12-23-10-13-28(36-18-19-37-29-8-3-2-4-9-29)22-30(23)26-7-5-6-24(20-26)25-11-14-31-27(21-25)16-17-33-31/h2-11,13-14,16-17,20-22,33H,12,15,18-19H2,1H3
InChIKeyIDSXFIUGWUPPLO-UHFFFAOYSA-N
MW507.66 g/mol
LogP7.78
Rot. Bonds10

About methyl 3-[2-[3-(1H-indol-5-yl)phenyl]-4-(2-phenylsulfanylethoxy)phenyl]propanoate

methyl 3-[2-[3-(1H-indol-5-yl)phenyl]-4-(2-phenylsulfanylethoxy)phenyl]propanoate (PubChem CID 142669630) has the molecular formula C32H29NO3S and a molecular weight of 507.66 g/mol. Its IUPAC name is methyl 3-[2-[3-(1H-indol-5-yl)phenyl]-4-(2-phenylsulfanylethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-(1H-indol-5-yl)phenyl]-4-(2-phenylsulfanylethoxy)phenyl]propanoate
PubChem CID142669630
Molecular FormulaC32H29NO3S
Molecular Weight507.66 g/mol
Exact Mass507.19
IUPAC Namemethyl 3-[2-[3-(1H-indol-5-yl)phenyl]-4-(2-phenylsulfanylethoxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCSc2ccccc2)cc1-c1cccc(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C32H29NO3S/c1-35-32(34)15-12-23-10-13-28(36-18-19-37-29-8-3-2-4-9-29)22-30(23)26-7-5-6-24(20-26)25-11-14-31-27(21-25)16-17-33-31/h2-11,13-14,16-17,20-22,33H,12,15,18-19H2,1H3
InChIKeyIDSXFIUGWUPPLO-UHFFFAOYSA-N
XLogP7.78
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 57.78
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

3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid
CID 68825360
5-[4-(2-methoxyethoxy)phenyl]-1H-indole
CID 66820304
methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1H-indol-5-yl)phenyl]propanoate
CID 22559002
3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid
CID 10126771
5-(2-ethylsulfanylethoxy)-1H-indole
CID 115967778
methyl 2-(1H-indol-5-yl)acetate
CID 43831379
2-(2-methoxyethoxy)-6-phenylnaphthalene
CID 139902348
3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 43532423
3-[3-(1H-indol-5-yl)-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid
CID 10237427
methyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate
CID 22558753
methyl 3-(2-methyl-4-propoxyphenyl)propanoate
CID 82553676
methyl 3-(2,4-dipropoxyphenyl)propanoate
CID 82551369

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-(1H-indol-5-yl)phenyl]-4-(2-phenylsulfanylethoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[2-[3-(1H-indol-5-yl)phenyl]-4-(2-phenylsulfanylethoxy)phenyl]propanoate (CID 142669630) is methyl 3-[2-[3-(1H-indol-5-yl)phenyl]-4-(2-phenylsulfanylethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-[3-(1H-indol-5-yl)phenyl]-4-(2-phenylsulfanylethoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[2-[3-(1H-indol-5-yl)phenyl]-4-(2-phenylsulfanylethoxy)phenyl]propanoate is COC(=O)CCc1ccc(OCCSc2ccccc2)cc1-c1cccc(-c2ccc3[nH]ccc3c2)c1.
What is the InChIKey of methyl 3-[2-[3-(1H-indol-5-yl)phenyl]-4-(2-phenylsulfanylethoxy)phenyl]propanoate?
The InChIKey is IDSXFIUGWUPPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO3S/c1-35-32(34)15-12-23-10-13-28(36-18-19-37-29-8-3-2-4-9-29)22-30(23)26-7-5-6-24(20-26)25-11-14-31-27(21-25)16-17-33-31/h2-11,13-14,16-17,20-22,33H,12,15,18-19H2,1H3.
What are the key properties of methyl 3-[2-[3-(1H-indol-5-yl)phenyl]-4-(2-phenylsulfanylethoxy)phenyl]propanoate?
methyl 3-[2-[3-(1H-indol-5-yl)phenyl]-4-(2-phenylsulfanylethoxy)phenyl]propanoate has a molecular weight of 507.66 g/mol, XLogP of 7.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-(1H-indol-5-yl)phenyl]-4-(2-phenylsulfanylethoxy)phenyl]propanoate is sourced from PubChem (CID 142669630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).