[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol

C25H25ClN4O — CID 53250611

IUPAC[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol
SMILESCn1c(-c2ccc(N3CCNCC3)cc2)c(-c2ccc(CO)cc2)c2c(Cl)ccnc21
InChIInChI=1S/C25H25ClN4O/c1-29-24(19-6-8-20(9-7-19)30-14-12-27-13-15-30)22(18-4-2-17(16-31)3-5-18)23-21(26)10-11-28-25(23)29/h2-11,27,31H,12-16H2,1H3
InChIKeyLGVBWTYRZTXNEO-UHFFFAOYSA-N
MW432.96 g/mol
LogP4.46
Rot. Bonds4

About [4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol

[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol (PubChem CID 53250611) has the molecular formula C25H25ClN4O and a molecular weight of 432.96 g/mol. Its IUPAC name is [4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol
PubChem CID53250611
Molecular FormulaC25H25ClN4O
Molecular Weight432.96 g/mol
Exact Mass432.17
IUPAC Name[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol
SMILESCn1c(-c2ccc(N3CCNCC3)cc2)c(-c2ccc(CO)cc2)c2c(Cl)ccnc21
InChIInChI=1S/C25H25ClN4O/c1-29-24(19-6-8-20(9-7-19)30-14-12-27-13-15-30)22(18-4-2-17(16-31)3-5-18)23-21(26)10-11-28-25(23)29/h2-11,27,31H,12-16H2,1H3
InChIKeyLGVBWTYRZTXNEO-UHFFFAOYSA-N
XLogP4.46
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol?
The IUPAC name of [4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol (CID 53250611) is [4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol.
What is the SMILES notation for [4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol?
The canonical SMILES for [4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol is Cn1c(-c2ccc(N3CCNCC3)cc2)c(-c2ccc(CO)cc2)c2c(Cl)ccnc21.
What is the InChIKey of [4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol?
The InChIKey is LGVBWTYRZTXNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O/c1-29-24(19-6-8-20(9-7-19)30-14-12-27-13-15-30)22(18-4-2-17(16-31)3-5-18)23-21(26)10-11-28-25(23)29/h2-11,27,31H,12-16H2,1H3.
What are the key properties of [4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol?
[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol has a molecular weight of 432.96 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol is sourced from PubChem (CID 53250611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).