[4-(1H-indol-2-yl)-2-propoxyphenyl] methanesulfonate

C18H19NO4S — CID 22756128

IUPAC[4-(1H-indol-2-yl)-2-propoxyphenyl] methanesulfonate
SMILESCCCOc1cc(-c2cc3ccccc3[nH]2)ccc1OS(C)(=O)=O
InChIInChI=1S/C18H19NO4S/c1-3-10-22-18-12-14(8-9-17(18)23-24(2,20)21)16-11-13-6-4-5-7-15(13)19-16/h4-9,11-12,19H,3,10H2,1-2H3
InChIKeyDWQOHRJEQDPCNM-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.96
Rot. Bonds6

About [4-(1H-indol-2-yl)-2-propoxyphenyl] methanesulfonate

[4-(1H-indol-2-yl)-2-propoxyphenyl] methanesulfonate (PubChem CID 22756128) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [4-(1H-indol-2-yl)-2-propoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(1H-indol-2-yl)-2-propoxyphenyl] methanesulfonate
PubChem CID22756128
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[4-(1H-indol-2-yl)-2-propoxyphenyl] methanesulfonate
SMILESCCCOc1cc(-c2cc3ccccc3[nH]2)ccc1OS(C)(=O)=O
InChIInChI=1S/C18H19NO4S/c1-3-10-22-18-12-14(8-9-17(18)23-24(2,20)21)16-11-13-6-4-5-7-15(13)19-16/h4-9,11-12,19H,3,10H2,1-2H3
InChIKeyDWQOHRJEQDPCNM-UHFFFAOYSA-N
XLogP3.96
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-indol-2-yl)-2-propoxyphenyl] methanesulfonate?
The IUPAC name of [4-(1H-indol-2-yl)-2-propoxyphenyl] methanesulfonate (CID 22756128) is [4-(1H-indol-2-yl)-2-propoxyphenyl] methanesulfonate.
What is the SMILES notation for [4-(1H-indol-2-yl)-2-propoxyphenyl] methanesulfonate?
The canonical SMILES for [4-(1H-indol-2-yl)-2-propoxyphenyl] methanesulfonate is CCCOc1cc(-c2cc3ccccc3[nH]2)ccc1OS(C)(=O)=O.
What is the InChIKey of [4-(1H-indol-2-yl)-2-propoxyphenyl] methanesulfonate?
The InChIKey is DWQOHRJEQDPCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-3-10-22-18-12-14(8-9-17(18)23-24(2,20)21)16-11-13-6-4-5-7-15(13)19-16/h4-9,11-12,19H,3,10H2,1-2H3.
What are the key properties of [4-(1H-indol-2-yl)-2-propoxyphenyl] methanesulfonate?
[4-(1H-indol-2-yl)-2-propoxyphenyl] methanesulfonate has a molecular weight of 345.42 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-indol-2-yl)-2-propoxyphenyl] methanesulfonate is sourced from PubChem (CID 22756128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).