4-[[1-[2-(dimethylamino)ethyl]-2-(4-phenylpiperazin-1-yl)sulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol

C35H38N4O4S — CID 67595040

IUPAC4-[[1-[2-(dimethylamino)ethyl]-2-(4-phenylpiperazin-1-yl)sulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol
SMILESCN(C)CCn1c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C35H38N4O4S/c1-36(2)20-25-39-32-11-7-6-10-31(32)34(33(26-12-16-29(40)17-13-26)27-14-18-30(41)19-15-27)35(39)44(42,43)38-23-21-37(22-24-38)28-8-4-3-5-9-28/h3-19,33,40-41H,20-25H2,1-2H3
InChIKeySQPMSGZYAYWFRY-UHFFFAOYSA-N
MW610.78 g/mol
LogP5.31
Rot. Bonds9

About 4-[[1-[2-(dimethylamino)ethyl]-2-(4-phenylpiperazin-1-yl)sulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol

4-[[1-[2-(dimethylamino)ethyl]-2-(4-phenylpiperazin-1-yl)sulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol (PubChem CID 67595040) has the molecular formula C35H38N4O4S and a molecular weight of 610.78 g/mol. Its IUPAC name is 4-[[1-[2-(dimethylamino)ethyl]-2-(4-phenylpiperazin-1-yl)sulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol.

Molecular Properties

Compound Name4-[[1-[2-(dimethylamino)ethyl]-2-(4-phenylpiperazin-1-yl)sulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol
PubChem CID67595040
Molecular FormulaC35H38N4O4S
Molecular Weight610.78 g/mol
Exact Mass610.26
IUPAC Name4-[[1-[2-(dimethylamino)ethyl]-2-(4-phenylpiperazin-1-yl)sulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol
SMILESCN(C)CCn1c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C35H38N4O4S/c1-36(2)20-25-39-32-11-7-6-10-31(32)34(33(26-12-16-29(40)17-13-26)27-14-18-30(41)19-15-27)35(39)44(42,43)38-23-21-37(22-24-38)28-8-4-3-5-9-28/h3-19,33,40-41H,20-25H2,1-2H3
InChIKeySQPMSGZYAYWFRY-UHFFFAOYSA-N
XLogP5.31
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.78
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(dimethylamino)ethyl]-2-(4-phenylpiperazin-1-yl)sulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The IUPAC name of 4-[[1-[2-(dimethylamino)ethyl]-2-(4-phenylpiperazin-1-yl)sulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol (CID 67595040) is 4-[[1-[2-(dimethylamino)ethyl]-2-(4-phenylpiperazin-1-yl)sulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol.
What is the SMILES notation for 4-[[1-[2-(dimethylamino)ethyl]-2-(4-phenylpiperazin-1-yl)sulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The canonical SMILES for 4-[[1-[2-(dimethylamino)ethyl]-2-(4-phenylpiperazin-1-yl)sulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol is CN(C)CCn1c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21.
What is the InChIKey of 4-[[1-[2-(dimethylamino)ethyl]-2-(4-phenylpiperazin-1-yl)sulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The InChIKey is SQPMSGZYAYWFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O4S/c1-36(2)20-25-39-32-11-7-6-10-31(32)34(33(26-12-16-29(40)17-13-26)27-14-18-30(41)19-15-27)35(39)44(42,43)38-23-21-37(22-24-38)28-8-4-3-5-9-28/h3-19,33,40-41H,20-25H2,1-2H3.
What are the key properties of 4-[[1-[2-(dimethylamino)ethyl]-2-(4-phenylpiperazin-1-yl)sulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
4-[[1-[2-(dimethylamino)ethyl]-2-(4-phenylpiperazin-1-yl)sulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol has a molecular weight of 610.78 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(dimethylamino)ethyl]-2-(4-phenylpiperazin-1-yl)sulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 67595040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).