3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate

C21H25NO5S — CID 139615904

IUPAC3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate
SMILESCOc1ccc(-c2c(C)c3cc(OC)ccc3n2CCCOS(C)(=O)=O)cc1
InChIInChI=1S/C21H25NO5S/c1-15-19-14-18(26-3)10-11-20(19)22(12-5-13-27-28(4,23)24)21(15)16-6-8-17(25-2)9-7-16/h6-11,14H,5,12-13H2,1-4H3
InChIKeyFQWIDSZAUIZDIV-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.00
Rot. Bonds8

About 3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate

3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate (PubChem CID 139615904) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate
PubChem CID139615904
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate
SMILESCOc1ccc(-c2c(C)c3cc(OC)ccc3n2CCCOS(C)(=O)=O)cc1
InChIInChI=1S/C21H25NO5S/c1-15-19-14-18(26-3)10-11-20(19)22(12-5-13-27-28(4,23)24)21(15)16-6-8-17(25-2)9-7-16/h6-11,14H,5,12-13H2,1-4H3
InChIKeyFQWIDSZAUIZDIV-UHFFFAOYSA-N
XLogP4.00
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(4-pyrrolidin-1-ylbutyl)indole
CID 15925637
2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione
CID 14873552
N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methylpropane-1-sulfonamide
CID 15285893
5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(12-piperidin-1-yldodecyl)indole
CID 54515191
N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide
CID 15285894
5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indole
CID 18679830
6-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]-N-(pyridin-2-ylmethyl)hexan-1-amine
CID 14873569
6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one
CID 22079874
1-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole
CID 15925636
ethyl 2-[2-(4-methoxyphenyl)-3-methyl-1-propylindol-5-yl]oxy-2-methylpropanoate
CID 54530257
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(4-methoxyphenyl)-3-methylindole;hydrochloride
CID 10302204
ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate
CID 54419601

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate?
The IUPAC name of 3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate (CID 139615904) is 3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate?
The canonical SMILES for 3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate is COc1ccc(-c2c(C)c3cc(OC)ccc3n2CCCOS(C)(=O)=O)cc1.
What is the InChIKey of 3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate?
The InChIKey is FQWIDSZAUIZDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-15-19-14-18(26-3)10-11-20(19)22(12-5-13-27-28(4,23)24)21(15)16-6-8-17(25-2)9-7-16/h6-11,14H,5,12-13H2,1-4H3.
What are the key properties of 3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate?
3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate has a molecular weight of 403.50 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate is sourced from PubChem (CID 139615904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).