methyl 4-[6-(methanesulfonamido)-1-propan-2-ylindol-3-yl]benzoate

C20H22N2O4S — CID 67101095

IUPACmethyl 4-[6-(methanesulfonamido)-1-propan-2-ylindol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(C(C)C)c3cc(NS(C)(=O)=O)ccc23)cc1
InChIInChI=1S/C20H22N2O4S/c1-13(2)22-12-18(14-5-7-15(8-6-14)20(23)26-3)17-10-9-16(11-19(17)22)21-27(4,24)25/h5-13,21H,1-4H3
InChIKeyVLWCLRYKPFPZNM-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.05
Rot. Bonds5

About methyl 4-[6-(methanesulfonamido)-1-propan-2-ylindol-3-yl]benzoate

methyl 4-[6-(methanesulfonamido)-1-propan-2-ylindol-3-yl]benzoate (PubChem CID 67101095) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is methyl 4-[6-(methanesulfonamido)-1-propan-2-ylindol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(methanesulfonamido)-1-propan-2-ylindol-3-yl]benzoate
PubChem CID67101095
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Namemethyl 4-[6-(methanesulfonamido)-1-propan-2-ylindol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(C(C)C)c3cc(NS(C)(=O)=O)ccc23)cc1
InChIInChI=1S/C20H22N2O4S/c1-13(2)22-12-18(14-5-7-15(8-6-14)20(23)26-3)17-10-9-16(11-19(17)22)21-27(4,24)25/h5-13,21H,1-4H3
InChIKeyVLWCLRYKPFPZNM-UHFFFAOYSA-N
XLogP4.05
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(methanesulfonamido)-1-propan-2-ylindol-3-yl]benzoate?
The IUPAC name of methyl 4-[6-(methanesulfonamido)-1-propan-2-ylindol-3-yl]benzoate (CID 67101095) is methyl 4-[6-(methanesulfonamido)-1-propan-2-ylindol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[6-(methanesulfonamido)-1-propan-2-ylindol-3-yl]benzoate?
The canonical SMILES for methyl 4-[6-(methanesulfonamido)-1-propan-2-ylindol-3-yl]benzoate is COC(=O)c1ccc(-c2cn(C(C)C)c3cc(NS(C)(=O)=O)ccc23)cc1.
What is the InChIKey of methyl 4-[6-(methanesulfonamido)-1-propan-2-ylindol-3-yl]benzoate?
The InChIKey is VLWCLRYKPFPZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13(2)22-12-18(14-5-7-15(8-6-14)20(23)26-3)17-10-9-16(11-19(17)22)21-27(4,24)25/h5-13,21H,1-4H3.
What are the key properties of methyl 4-[6-(methanesulfonamido)-1-propan-2-ylindol-3-yl]benzoate?
methyl 4-[6-(methanesulfonamido)-1-propan-2-ylindol-3-yl]benzoate has a molecular weight of 386.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(methanesulfonamido)-1-propan-2-ylindol-3-yl]benzoate is sourced from PubChem (CID 67101095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).