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

C35H37ClN4O4S — CID 67595620

IUPAC4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol
SMILESCN(C)CCn1c(S(=O)(=O)C2CN(c3ccccc3Cl)CCN2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C35H37ClN4O4S/c1-38(2)21-22-40-30-9-5-3-7-28(30)34(33(24-11-15-26(41)16-12-24)25-13-17-27(42)18-14-25)35(40)45(43,44)32-23-39(20-19-37-32)31-10-6-4-8-29(31)36/h3-18,32-33,37,41-42H,19-23H2,1-2H3
InChIKeyRYGGXLSBOMAVQI-UHFFFAOYSA-N
MW645.23 g/mol
LogP5.66
Rot. Bonds9

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

4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol (PubChem CID 67595620) has the molecular formula C35H37ClN4O4S and a molecular weight of 645.23 g/mol. Its IUPAC name is 4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol.

Molecular Properties

Compound Name4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol
PubChem CID67595620
Molecular FormulaC35H37ClN4O4S
Molecular Weight645.23 g/mol
Exact Mass644.22
IUPAC Name4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol
SMILESCN(C)CCn1c(S(=O)(=O)C2CN(c3ccccc3Cl)CCN2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C35H37ClN4O4S/c1-38(2)21-22-40-30-9-5-3-7-28(30)34(33(24-11-15-26(41)16-12-24)25-13-17-27(42)18-14-25)35(40)45(43,44)32-23-39(20-19-37-32)31-10-6-4-8-29(31)36/h3-18,32-33,37,41-42H,19-23H2,1-2H3
InChIKeyRYGGXLSBOMAVQI-UHFFFAOYSA-N
XLogP5.66
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.23
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The IUPAC name of 4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol (CID 67595620) is 4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol.
What is the SMILES notation for 4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The canonical SMILES for 4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol is CN(C)CCn1c(S(=O)(=O)C2CN(c3ccccc3Cl)CCN2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21.
What is the InChIKey of 4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The InChIKey is RYGGXLSBOMAVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN4O4S/c1-38(2)21-22-40-30-9-5-3-7-28(30)34(33(24-11-15-26(41)16-12-24)25-13-17-27(42)18-14-25)35(40)45(43,44)32-23-39(20-19-37-32)31-10-6-4-8-29(31)36/h3-18,32-33,37,41-42H,19-23H2,1-2H3.
What are the key properties of 4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol has a molecular weight of 645.23 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2-chlorophenyl)piperazin-2-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 67595620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).