[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone

C31H36ClN5O3 — CID 25059244

IUPAC[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone
SMILESCCN(CC)CCN1CCN(C(=O)c2cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc(Cl)c2O)CC1
InChIInChI=1S/C31H36ClN5O3/c1-4-35(5-2)10-11-36-12-14-37(15-13-36)31(39)25-16-21(18-27(32)29(25)38)22-17-24-26(20-34-30(24)33-19-22)23-8-6-7-9-28(23)40-3/h6-9,16-20,38H,4-5,10-15H2,1-3H3,(H,33,34)
InChIKeyTVNJFNQGGSLUTO-UHFFFAOYSA-N
MW562.11 g/mol
LogP5.36
Rot. Bonds9

About [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone

[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 25059244) has the molecular formula C31H36ClN5O3 and a molecular weight of 562.11 g/mol. Its IUPAC name is [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone
PubChem CID25059244
Molecular FormulaC31H36ClN5O3
Molecular Weight562.11 g/mol
Exact Mass561.25
IUPAC Name[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone
SMILESCCN(CC)CCN1CCN(C(=O)c2cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc(Cl)c2O)CC1
InChIInChI=1S/C31H36ClN5O3/c1-4-35(5-2)10-11-36-12-14-37(15-13-36)31(39)25-16-21(18-27(32)29(25)38)22-17-24-26(20-34-30(24)33-19-22)23-8-6-7-9-28(23)40-3/h6-9,16-20,38H,4-5,10-15H2,1-3H3,(H,33,34)
InChIKeyTVNJFNQGGSLUTO-UHFFFAOYSA-N
XLogP5.36
TPSA84.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone (CID 25059244) is [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone is CCN(CC)CCN1CCN(C(=O)c2cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc(Cl)c2O)CC1.
What is the InChIKey of [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone?
The InChIKey is TVNJFNQGGSLUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O3/c1-4-35(5-2)10-11-36-12-14-37(15-13-36)31(39)25-16-21(18-27(32)29(25)38)22-17-24-26(20-34-30(24)33-19-22)23-8-6-7-9-28(23)40-3/h6-9,16-20,38H,4-5,10-15H2,1-3H3,(H,33,34).
What are the key properties of [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone?
[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone has a molecular weight of 562.11 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 25059244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).