4-[[1-[2-(dimethylamino)ethyl]-2-morpholin-4-ylsulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol

C29H33N3O5S — CID 67595598

IUPAC4-[[1-[2-(dimethylamino)ethyl]-2-morpholin-4-ylsulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol
SMILESCN(C)CCn1c(S(=O)(=O)N2CCOCC2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C29H33N3O5S/c1-30(2)15-16-32-26-6-4-3-5-25(26)28(29(32)38(35,36)31-17-19-37-20-18-31)27(21-7-11-23(33)12-8-21)22-9-13-24(34)14-10-22/h3-14,27,33-34H,15-20H2,1-2H3
InChIKeyRYUNPSPZLPXFBQ-UHFFFAOYSA-N
MW535.67 g/mol
LogP3.82
Rot. Bonds8

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

4-[[1-[2-(dimethylamino)ethyl]-2-morpholin-4-ylsulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol (PubChem CID 67595598) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is 4-[[1-[2-(dimethylamino)ethyl]-2-morpholin-4-ylsulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol.

Molecular Properties

Compound Name4-[[1-[2-(dimethylamino)ethyl]-2-morpholin-4-ylsulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol
PubChem CID67595598
Molecular FormulaC29H33N3O5S
Molecular Weight535.67 g/mol
Exact Mass535.21
IUPAC Name4-[[1-[2-(dimethylamino)ethyl]-2-morpholin-4-ylsulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol
SMILESCN(C)CCn1c(S(=O)(=O)N2CCOCC2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C29H33N3O5S/c1-30(2)15-16-32-26-6-4-3-5-25(26)28(29(32)38(35,36)31-17-19-37-20-18-31)27(21-7-11-23(33)12-8-21)22-9-13-24(34)14-10-22/h3-14,27,33-34H,15-20H2,1-2H3
InChIKeyRYUNPSPZLPXFBQ-UHFFFAOYSA-N
XLogP3.82
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 53.82
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-morpholin-4-ylsulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The IUPAC name of 4-[[1-[2-(dimethylamino)ethyl]-2-morpholin-4-ylsulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol (CID 67595598) is 4-[[1-[2-(dimethylamino)ethyl]-2-morpholin-4-ylsulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol.
What is the SMILES notation for 4-[[1-[2-(dimethylamino)ethyl]-2-morpholin-4-ylsulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The canonical SMILES for 4-[[1-[2-(dimethylamino)ethyl]-2-morpholin-4-ylsulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol is CN(C)CCn1c(S(=O)(=O)N2CCOCC2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21.
What is the InChIKey of 4-[[1-[2-(dimethylamino)ethyl]-2-morpholin-4-ylsulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The InChIKey is RYUNPSPZLPXFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-30(2)15-16-32-26-6-4-3-5-25(26)28(29(32)38(35,36)31-17-19-37-20-18-31)27(21-7-11-23(33)12-8-21)22-9-13-24(34)14-10-22/h3-14,27,33-34H,15-20H2,1-2H3.
What are the key properties of 4-[[1-[2-(dimethylamino)ethyl]-2-morpholin-4-ylsulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
4-[[1-[2-(dimethylamino)ethyl]-2-morpholin-4-ylsulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol has a molecular weight of 535.67 g/mol, XLogP of 3.82, 8 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-morpholin-4-ylsulfonylindol-3-yl]-(4-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 67595598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).