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

C37H39ClN4O5S — CID 67595747

IUPAC4-[[2-[4-(2-chlorophenyl)piperazin-1-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)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C37H39ClN4O5S/c38-32-6-2-4-8-34(32)40-18-20-41(21-19-40)48(45,46)37-36(35(27-9-13-29(43)14-10-27)28-11-15-30(44)16-12-28)31-5-1-3-7-33(31)42(37)22-17-39-23-25-47-26-24-39/h1-16,35,43-44H,17-26H2
InChIKeyHPYRRIQBNAVHCT-UHFFFAOYSA-N
MW687.26 g/mol
LogP5.73
Rot. Bonds9

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

4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol (PubChem CID 67595747) has the molecular formula C37H39ClN4O5S and a molecular weight of 687.26 g/mol. Its IUPAC name is 4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol.

Molecular Properties

Compound Name4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol
PubChem CID67595747
Molecular FormulaC37H39ClN4O5S
Molecular Weight687.26 g/mol
Exact Mass686.23
IUPAC Name4-[[2-[4-(2-chlorophenyl)piperazin-1-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)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C37H39ClN4O5S/c38-32-6-2-4-8-34(32)40-18-20-41(21-19-40)48(45,46)37-36(35(27-9-13-29(43)14-10-27)28-11-15-30(44)16-12-28)31-5-1-3-7-33(31)42(37)22-17-39-23-25-47-26-24-39/h1-16,35,43-44H,17-26H2
InChIKeyHPYRRIQBNAVHCT-UHFFFAOYSA-N
XLogP5.73
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.26
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The IUPAC name of 4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol (CID 67595747) is 4-[[2-[4-(2-chlorophenyl)piperazin-1-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-1-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The canonical SMILES for 4-[[2-[4-(2-chlorophenyl)piperazin-1-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)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The InChIKey is HPYRRIQBNAVHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClN4O5S/c38-32-6-2-4-8-34(32)40-18-20-41(21-19-40)48(45,46)37-36(35(27-9-13-29(43)14-10-27)28-11-15-30(44)16-12-28)31-5-1-3-7-33(31)42(37)22-17-39-23-25-47-26-24-39/h1-16,35,43-44H,17-26H2.
What are the key properties of 4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
4-[[2-[4-(2-chlorophenyl)piperazin-1-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 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 67595747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).