O-[(5-methoxy-1-methyl-4-phenylmethoxyindol-2-yl)methyl] methylsulfanylmethanethioate

C20H21NO3S2 — CID 10452815

IUPACO-[(5-methoxy-1-methyl-4-phenylmethoxyindol-2-yl)methyl] methylsulfanylmethanethioate
SMILESCOc1ccc2c(cc(COC(=S)SC)n2C)c1OCc1ccccc1
InChIInChI=1S/C20H21NO3S2/c1-21-15(13-24-20(25)26-3)11-16-17(21)9-10-18(22-2)19(16)23-12-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3
InChIKeyCQHWDULLJWFTOO-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.93
Rot. Bonds6

About O-[(5-methoxy-1-methyl-4-phenylmethoxyindol-2-yl)methyl] methylsulfanylmethanethioate

O-[(5-methoxy-1-methyl-4-phenylmethoxyindol-2-yl)methyl] methylsulfanylmethanethioate (PubChem CID 10452815) has the molecular formula C20H21NO3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is O-[(5-methoxy-1-methyl-4-phenylmethoxyindol-2-yl)methyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(5-methoxy-1-methyl-4-phenylmethoxyindol-2-yl)methyl] methylsulfanylmethanethioate
PubChem CID10452815
Molecular FormulaC20H21NO3S2
Molecular Weight387.53 g/mol
Exact Mass387.10
IUPAC NameO-[(5-methoxy-1-methyl-4-phenylmethoxyindol-2-yl)methyl] methylsulfanylmethanethioate
SMILESCOc1ccc2c(cc(COC(=S)SC)n2C)c1OCc1ccccc1
InChIInChI=1S/C20H21NO3S2/c1-21-15(13-24-20(25)26-3)11-16-17(21)9-10-18(22-2)19(16)23-12-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3
InChIKeyCQHWDULLJWFTOO-UHFFFAOYSA-N
XLogP4.93
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methoxy-1-methyl-4-phenylmethoxyindole-2-carboxylate
CID 10404037
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260
2,5,8-trimethoxy-1-phenylmethoxynaphthalene
CID 132576199
3-methoxy-1-phenylmethoxynaphthalene-2-carboxylic acid
CID 54035812
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
4-chloro-2-[(2-methoxyphenoxy)methyl]-1-methylindole
CID 117173268
3-methoxy-4-phenylmethoxyaniline
CID 27226
(6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate
CID 175351170
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
[3-(3-borono-6-methoxy-2-phenylmethoxyphenyl)-4-methoxy-2-phenylmethoxyphenyl]boronic acid
CID 132839010
azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione
CID 7369964

Frequently Asked Questions

What is the IUPAC name of O-[(5-methoxy-1-methyl-4-phenylmethoxyindol-2-yl)methyl] methylsulfanylmethanethioate?
The IUPAC name of O-[(5-methoxy-1-methyl-4-phenylmethoxyindol-2-yl)methyl] methylsulfanylmethanethioate (CID 10452815) is O-[(5-methoxy-1-methyl-4-phenylmethoxyindol-2-yl)methyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(5-methoxy-1-methyl-4-phenylmethoxyindol-2-yl)methyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(5-methoxy-1-methyl-4-phenylmethoxyindol-2-yl)methyl] methylsulfanylmethanethioate is COc1ccc2c(cc(COC(=S)SC)n2C)c1OCc1ccccc1.
What is the InChIKey of O-[(5-methoxy-1-methyl-4-phenylmethoxyindol-2-yl)methyl] methylsulfanylmethanethioate?
The InChIKey is CQHWDULLJWFTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S2/c1-21-15(13-24-20(25)26-3)11-16-17(21)9-10-18(22-2)19(16)23-12-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3.
What are the key properties of O-[(5-methoxy-1-methyl-4-phenylmethoxyindol-2-yl)methyl] methylsulfanylmethanethioate?
O-[(5-methoxy-1-methyl-4-phenylmethoxyindol-2-yl)methyl] methylsulfanylmethanethioate has a molecular weight of 387.53 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(5-methoxy-1-methyl-4-phenylmethoxyindol-2-yl)methyl] methylsulfanylmethanethioate is sourced from PubChem (CID 10452815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).