4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol

C37H39ClN4O5S — CID 67595752

IUPAC4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol
SMILESO=S(=O)(c1c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc2n1CCN1CCOCC1)C1CN(c2ccccc2Cl)CCN1
InChIInChI=1S/C37H39ClN4O5S/c38-31-6-2-4-8-33(31)41-18-17-39-34(25-41)48(45,46)37-36(35(26-9-13-28(43)14-10-26)27-11-15-29(44)16-12-27)30-5-1-3-7-32(30)42(37)20-19-40-21-23-47-24-22-40/h1-16,34-35,39,43-44H,17-25H2
InChIKeyUQBAVAUNIKWYOY-UHFFFAOYSA-N
MW687.26 g/mol
LogP5.43
Rot. Bonds9

About 4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol

4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol (PubChem CID 67595752) has the molecular formula C37H39ClN4O5S and a molecular weight of 687.26 g/mol. Its IUPAC name is 4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol.

Molecular Properties

Compound Name4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol
PubChem CID67595752
Molecular FormulaC37H39ClN4O5S
Molecular Weight687.26 g/mol
Exact Mass686.23
IUPAC Name4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol
SMILESO=S(=O)(c1c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc2n1CCN1CCOCC1)C1CN(c2ccccc2Cl)CCN1
InChIInChI=1S/C37H39ClN4O5S/c38-31-6-2-4-8-33(31)41-18-17-39-34(25-41)48(45,46)37-36(35(26-9-13-28(43)14-10-26)27-11-15-29(44)16-12-27)30-5-1-3-7-32(30)42(37)20-19-40-21-23-47-24-22-40/h1-16,34-35,39,43-44H,17-25H2
InChIKeyUQBAVAUNIKWYOY-UHFFFAOYSA-N
XLogP5.43
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.26
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The IUPAC name of 4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol (CID 67595752) is 4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol.
What is the SMILES notation for 4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The canonical SMILES for 4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol is O=S(=O)(c1c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc2n1CCN1CCOCC1)C1CN(c2ccccc2Cl)CCN1.
What is the InChIKey of 4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The InChIKey is UQBAVAUNIKWYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClN4O5S/c38-31-6-2-4-8-33(31)41-18-17-39-34(25-41)48(45,46)37-36(35(26-9-13-28(43)14-10-26)27-11-15-29(44)16-12-27)30-5-1-3-7-32(30)42(37)20-19-40-21-23-47-24-22-40/h1-16,34-35,39,43-44H,17-25H2.
What are the key properties of 4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol has a molecular weight of 687.26 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 67595752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).