4-[4-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]phenol

C18H19ClN4O — CID 171674401

IUPAC4-[4-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(Cc3c[nH]c4nc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C18H19ClN4O/c19-17-6-5-16-13(11-20-18(16)21-17)12-22-7-9-23(10-8-22)14-1-3-15(24)4-2-14/h1-6,11,24H,7-10,12H2,(H,20,21)
InChIKeyKLOJVDXJMYXBMM-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.24
Rot. Bonds3

About 4-[4-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]phenol

4-[4-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]phenol (PubChem CID 171674401) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is 4-[4-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]phenol
PubChem CID171674401
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name4-[4-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(Cc3c[nH]c4nc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C18H19ClN4O/c19-17-6-5-16-13(11-20-18(16)21-17)12-22-7-9-23(10-8-22)14-1-3-15(24)4-2-14/h1-6,11,24H,7-10,12H2,(H,20,21)
InChIKeyKLOJVDXJMYXBMM-UHFFFAOYSA-N
XLogP3.24
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;hydrochloride
CID 11957618
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]phenol
CID 36839442
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1H-indol-6-amine
CID 69350602
3-(piperidin-1-ylmethyl)-1H-indol-6-ol
CID 84693698
3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 19958504
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-methoxy-1H-indole
CID 69350318
4-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]phenol
CID 8689938
methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
CID 8690662
1-[(2,6-dichloro-3-pyridinyl)methyl]piperidin-4-ol
CID 106993424
3-(piperazin-1-ylmethyl)-1H-indol-5-ol
CID 117174988
1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one
CID 8689958
4-[4-[2-(1H-imidazol-2-yl)ethyl]piperazin-1-yl]phenol
CID 167971614

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]phenol (CID 171674401) is 4-[4-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]phenol is Oc1ccc(N2CCN(Cc3c[nH]c4nc(Cl)ccc34)CC2)cc1.
What is the InChIKey of 4-[4-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]phenol?
The InChIKey is KLOJVDXJMYXBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O/c19-17-6-5-16-13(11-20-18(16)21-17)12-22-7-9-23(10-8-22)14-1-3-15(24)4-2-14/h1-6,11,24H,7-10,12H2,(H,20,21).
What are the key properties of 4-[4-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]phenol?
4-[4-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]phenol has a molecular weight of 342.83 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]phenol is sourced from PubChem (CID 171674401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).