pyridin-4-ylmethylsulfanyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C25H21ClN2O4S — CID 151231441

IUPACpyridin-4-ylmethylsulfanyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OSCc1ccncc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O4S/c1-16-21(14-24(29)32-33-15-17-9-11-27-12-10-17)22-13-20(31-2)7-8-23(22)28(16)25(30)18-3-5-19(26)6-4-18/h3-13H,14-15H2,1-2H3
InChIKeyNOJIKDJYTBLKSE-UHFFFAOYSA-N
MW480.97 g/mol
LogP5.63
Rot. Bonds7

About pyridin-4-ylmethylsulfanyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

pyridin-4-ylmethylsulfanyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 151231441) has the molecular formula C25H21ClN2O4S and a molecular weight of 480.97 g/mol. Its IUPAC name is pyridin-4-ylmethylsulfanyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Namepyridin-4-ylmethylsulfanyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID151231441
Molecular FormulaC25H21ClN2O4S
Molecular Weight480.97 g/mol
Exact Mass480.09
IUPAC Namepyridin-4-ylmethylsulfanyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OSCc1ccncc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O4S/c1-16-21(14-24(29)32-33-15-17-9-11-27-12-10-17)22-13-20(31-2)7-8-23(22)28(16)25(30)18-3-5-19(26)6-4-18/h3-13H,14-15H2,1-2H3
InChIKeyNOJIKDJYTBLKSE-UHFFFAOYSA-N
XLogP5.63
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
dicopper;tetrakis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(pyridine)
CID 11983167
1H-pyrazol-5-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 54163772
azane;bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);platinum(4+);dichloride
CID 86298531
2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate
CID 177454612
zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate
CID 11848042
2-(dimethylamino)ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658356
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
CID 70587994
Se-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate
CID 171342260
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2569721
[3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 68880111

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethylsulfanyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of pyridin-4-ylmethylsulfanyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 151231441) is pyridin-4-ylmethylsulfanyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for pyridin-4-ylmethylsulfanyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for pyridin-4-ylmethylsulfanyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)OSCc1ccncc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of pyridin-4-ylmethylsulfanyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is NOJIKDJYTBLKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4S/c1-16-21(14-24(29)32-33-15-17-9-11-27-12-10-17)22-13-20(31-2)7-8-23(22)28(16)25(30)18-3-5-19(26)6-4-18/h3-13H,14-15H2,1-2H3.
What are the key properties of pyridin-4-ylmethylsulfanyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
pyridin-4-ylmethylsulfanyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 480.97 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethylsulfanyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 151231441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).