methyl 4-(4-chlorophenyl)-4-[4-(methanesulfonamido)indol-1-yl]hexanoate

C22H25ClN2O4S — CID 70562931

IUPACmethyl 4-(4-chlorophenyl)-4-[4-(methanesulfonamido)indol-1-yl]hexanoate
SMILESCCC(CCC(=O)OC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIInChI=1S/C22H25ClN2O4S/c1-4-22(14-12-21(26)29-2,16-8-10-17(23)11-9-16)25-15-13-18-19(24-30(3,27)28)6-5-7-20(18)25/h5-11,13,15,24H,4,12,14H2,1-3H3
InChIKeyXAGILGYIVLTGSA-UHFFFAOYSA-N
MW448.97 g/mol
LogP4.77
Rot. Bonds8

About methyl 4-(4-chlorophenyl)-4-[4-(methanesulfonamido)indol-1-yl]hexanoate

methyl 4-(4-chlorophenyl)-4-[4-(methanesulfonamido)indol-1-yl]hexanoate (PubChem CID 70562931) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-4-[4-(methanesulfonamido)indol-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-4-[4-(methanesulfonamido)indol-1-yl]hexanoate
PubChem CID70562931
Molecular FormulaC22H25ClN2O4S
Molecular Weight448.97 g/mol
Exact Mass448.12
IUPAC Namemethyl 4-(4-chlorophenyl)-4-[4-(methanesulfonamido)indol-1-yl]hexanoate
SMILESCCC(CCC(=O)OC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIInChI=1S/C22H25ClN2O4S/c1-4-22(14-12-21(26)29-2,16-8-10-17(23)11-9-16)25-15-13-18-19(24-30(3,27)28)6-5-7-20(18)25/h5-11,13,15,24H,4,12,14H2,1-3H3
InChIKeyXAGILGYIVLTGSA-UHFFFAOYSA-N
XLogP4.77
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-4-[4-(methanesulfonamido)indol-1-yl]hexanoate?
The IUPAC name of methyl 4-(4-chlorophenyl)-4-[4-(methanesulfonamido)indol-1-yl]hexanoate (CID 70562931) is methyl 4-(4-chlorophenyl)-4-[4-(methanesulfonamido)indol-1-yl]hexanoate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-4-[4-(methanesulfonamido)indol-1-yl]hexanoate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-4-[4-(methanesulfonamido)indol-1-yl]hexanoate is CCC(CCC(=O)OC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21.
What is the InChIKey of methyl 4-(4-chlorophenyl)-4-[4-(methanesulfonamido)indol-1-yl]hexanoate?
The InChIKey is XAGILGYIVLTGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c1-4-22(14-12-21(26)29-2,16-8-10-17(23)11-9-16)25-15-13-18-19(24-30(3,27)28)6-5-7-20(18)25/h5-11,13,15,24H,4,12,14H2,1-3H3.
What are the key properties of methyl 4-(4-chlorophenyl)-4-[4-(methanesulfonamido)indol-1-yl]hexanoate?
methyl 4-(4-chlorophenyl)-4-[4-(methanesulfonamido)indol-1-yl]hexanoate has a molecular weight of 448.97 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-4-[4-(methanesulfonamido)indol-1-yl]hexanoate is sourced from PubChem (CID 70562931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).