4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide

C25H24ClN5O2 — CID 46234149

IUPAC4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide
SMILESO=C(Nc1cnc2[nH]ccc2c1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C25H24ClN5O2/c26-20-4-6-22(7-5-20)33-23-3-1-2-18(14-23)17-30-10-12-31(13-11-30)25(32)29-21-15-19-8-9-27-24(19)28-16-21/h1-9,14-16H,10-13,17H2,(H,27,28)(H,29,32)
InChIKeyBSRUPEYQKOOCBB-UHFFFAOYSA-N
MW461.95 g/mol
LogP5.36
Rot. Bonds5

About 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide

4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide (PubChem CID 46234149) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide
PubChem CID46234149
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC Name4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide
SMILESO=C(Nc1cnc2[nH]ccc2c1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C25H24ClN5O2/c26-20-4-6-22(7-5-20)33-23-3-1-2-18(14-23)17-30-10-12-31(13-11-30)25(32)29-21-15-19-8-9-27-24(19)28-16-21/h1-9,14-16H,10-13,17H2,(H,27,28)(H,29,32)
InChIKeyBSRUPEYQKOOCBB-UHFFFAOYSA-N
XLogP5.36
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide (CID 46234149) is 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide is O=C(Nc1cnc2[nH]ccc2c1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide?
The InChIKey is BSRUPEYQKOOCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c26-20-4-6-22(7-5-20)33-23-3-1-2-18(14-23)17-30-10-12-31(13-11-30)25(32)29-21-15-19-8-9-27-24(19)28-16-21/h1-9,14-16H,10-13,17H2,(H,27,28)(H,29,32).
What are the key properties of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide?
4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide has a molecular weight of 461.95 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide is sourced from PubChem (CID 46234149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).