4-[1-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanylpyrrolo[3,2-b]quinoxalin-2-yl]phenol

C30H30N4O2S — CID 177442375

IUPAC4-[1-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanylpyrrolo[3,2-b]quinoxalin-2-yl]phenol
SMILESCn1c(-c2ccc(O)cc2)c(Sc2ccc(OCCN3CCCCC3)cc2)c2nc3ccccc3nc21
InChIInChI=1S/C30H30N4O2S/c1-33-28(21-9-11-22(35)12-10-21)29(27-30(33)32-26-8-4-3-7-25(26)31-27)37-24-15-13-23(14-16-24)36-20-19-34-17-5-2-6-18-34/h3-4,7-16,35H,2,5-6,17-20H2,1H3
InChIKeyBHOALHWBIYQQSL-UHFFFAOYSA-N
MW510.66 g/mol
LogP6.51
Rot. Bonds7

About 4-[1-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanylpyrrolo[3,2-b]quinoxalin-2-yl]phenol

4-[1-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanylpyrrolo[3,2-b]quinoxalin-2-yl]phenol (PubChem CID 177442375) has the molecular formula C30H30N4O2S and a molecular weight of 510.66 g/mol. Its IUPAC name is 4-[1-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanylpyrrolo[3,2-b]quinoxalin-2-yl]phenol.

Molecular Properties

Compound Name4-[1-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanylpyrrolo[3,2-b]quinoxalin-2-yl]phenol
PubChem CID177442375
Molecular FormulaC30H30N4O2S
Molecular Weight510.66 g/mol
Exact Mass510.21
IUPAC Name4-[1-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanylpyrrolo[3,2-b]quinoxalin-2-yl]phenol
SMILESCn1c(-c2ccc(O)cc2)c(Sc2ccc(OCCN3CCCCC3)cc2)c2nc3ccccc3nc21
InChIInChI=1S/C30H30N4O2S/c1-33-28(21-9-11-22(35)12-10-21)29(27-30(33)32-26-8-4-3-7-25(26)31-27)37-24-15-13-23(14-16-24)36-20-19-34-17-5-2-6-18-34/h3-4,7-16,35H,2,5-6,17-20H2,1H3
InChIKeyBHOALHWBIYQQSL-UHFFFAOYSA-N
XLogP6.51
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanylpyrrolo[3,2-b]quinoxalin-2-yl]phenol with MolForge

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Related Compounds

1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(4-methoxyphenyl)prop-1-enyl]phenol
CID 171935752
4-[4-ethyl-3-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]phenol
CID 138740429
(4-hydroxyphenyl)-[4-methyl-3-phenyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-1-yl]methanone
CID 175108845
4-[4-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrazol-5-yl]phenol
CID 175208942
4-[4-[3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenyl]phenol
CID 174448613
4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
CID 161417756
4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol
CID 155813769
4-[2-methyl-6-(2-piperidin-1-ylethoxy)pyrimidin-4-yl]phenol;hydrochloride
CID 135549351
4-[1-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-5-yl]phenol
CID 138740459
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine
CID 91805558

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanylpyrrolo[3,2-b]quinoxalin-2-yl]phenol?
The IUPAC name of 4-[1-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanylpyrrolo[3,2-b]quinoxalin-2-yl]phenol (CID 177442375) is 4-[1-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanylpyrrolo[3,2-b]quinoxalin-2-yl]phenol.
What is the SMILES notation for 4-[1-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanylpyrrolo[3,2-b]quinoxalin-2-yl]phenol?
The canonical SMILES for 4-[1-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanylpyrrolo[3,2-b]quinoxalin-2-yl]phenol is Cn1c(-c2ccc(O)cc2)c(Sc2ccc(OCCN3CCCCC3)cc2)c2nc3ccccc3nc21.
What is the InChIKey of 4-[1-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanylpyrrolo[3,2-b]quinoxalin-2-yl]phenol?
The InChIKey is BHOALHWBIYQQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2S/c1-33-28(21-9-11-22(35)12-10-21)29(27-30(33)32-26-8-4-3-7-25(26)31-27)37-24-15-13-23(14-16-24)36-20-19-34-17-5-2-6-18-34/h3-4,7-16,35H,2,5-6,17-20H2,1H3.
What are the key properties of 4-[1-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanylpyrrolo[3,2-b]quinoxalin-2-yl]phenol?
4-[1-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanylpyrrolo[3,2-b]quinoxalin-2-yl]phenol has a molecular weight of 510.66 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanylpyrrolo[3,2-b]quinoxalin-2-yl]phenol is sourced from PubChem (CID 177442375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).