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

C36H40N4O4S — CID 67595515

IUPAC4-[[2-(4-benzylpiperazin-1-yl)sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol
SMILESCN(C)CCn1c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C36H40N4O4S/c1-37(2)20-25-40-33-11-7-6-10-32(33)35(34(28-12-16-30(41)17-13-28)29-14-18-31(42)19-15-29)36(40)45(43,44)39-23-21-38(22-24-39)26-27-8-4-3-5-9-27/h3-19,34,41-42H,20-26H2,1-2H3
InChIKeyOKKSHHPHYMFVGC-UHFFFAOYSA-N
MW624.81 g/mol
LogP5.30
Rot. Bonds10

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

4-[[2-(4-benzylpiperazin-1-yl)sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol (PubChem CID 67595515) has the molecular formula C36H40N4O4S and a molecular weight of 624.81 g/mol. Its IUPAC name is 4-[[2-(4-benzylpiperazin-1-yl)sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol.

Molecular Properties

Compound Name4-[[2-(4-benzylpiperazin-1-yl)sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol
PubChem CID67595515
Molecular FormulaC36H40N4O4S
Molecular Weight624.81 g/mol
Exact Mass624.28
IUPAC Name4-[[2-(4-benzylpiperazin-1-yl)sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol
SMILESCN(C)CCn1c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C36H40N4O4S/c1-37(2)20-25-40-33-11-7-6-10-32(33)35(34(28-12-16-30(41)17-13-28)29-14-18-31(42)19-15-29)36(40)45(43,44)39-23-21-38(22-24-39)26-27-8-4-3-5-9-27/h3-19,34,41-42H,20-26H2,1-2H3
InChIKeyOKKSHHPHYMFVGC-UHFFFAOYSA-N
XLogP5.30
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.81
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-benzylpiperazin-1-yl)sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The IUPAC name of 4-[[2-(4-benzylpiperazin-1-yl)sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol (CID 67595515) is 4-[[2-(4-benzylpiperazin-1-yl)sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol.
What is the SMILES notation for 4-[[2-(4-benzylpiperazin-1-yl)sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The canonical SMILES for 4-[[2-(4-benzylpiperazin-1-yl)sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol is CN(C)CCn1c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21.
What is the InChIKey of 4-[[2-(4-benzylpiperazin-1-yl)sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The InChIKey is OKKSHHPHYMFVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O4S/c1-37(2)20-25-40-33-11-7-6-10-32(33)35(34(28-12-16-30(41)17-13-28)29-14-18-31(42)19-15-29)36(40)45(43,44)39-23-21-38(22-24-39)26-27-8-4-3-5-9-27/h3-19,34,41-42H,20-26H2,1-2H3.
What are the key properties of 4-[[2-(4-benzylpiperazin-1-yl)sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
4-[[2-(4-benzylpiperazin-1-yl)sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol has a molecular weight of 624.81 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-benzylpiperazin-1-yl)sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 67595515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).