[2-(2,6-dimethylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone

C29H32N4O2 — CID 56682223

IUPAC[2-(2,6-dimethylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCCCc1ccnc2c1c(C(=O)N1CCNCC1)c(Oc1c(C)cccc1C)n2-c1ccccc1
InChIInChI=1S/C29H32N4O2/c1-4-9-22-14-15-31-27-24(22)25(28(34)32-18-16-30-17-19-32)29(33(27)23-12-6-5-7-13-23)35-26-20(2)10-8-11-21(26)3/h5-8,10-15,30H,4,9,16-19H2,1-3H3
InChIKeyYXTSVRJJSDKPBM-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.43
Rot. Bonds6

About [2-(2,6-dimethylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone

[2-(2,6-dimethylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone (PubChem CID 56682223) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is [2-(2,6-dimethylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-(2,6-dimethylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
PubChem CID56682223
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name[2-(2,6-dimethylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCCCc1ccnc2c1c(C(=O)N1CCNCC1)c(Oc1c(C)cccc1C)n2-c1ccccc1
InChIInChI=1S/C29H32N4O2/c1-4-9-22-14-15-31-27-24(22)25(28(34)32-18-16-30-17-19-32)29(33(27)23-12-6-5-7-13-23)35-26-20(2)10-8-11-21(26)3/h5-8,10-15,30H,4,9,16-19H2,1-3H3
InChIKeyYXTSVRJJSDKPBM-UHFFFAOYSA-N
XLogP5.43
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-(2,6-dimethylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone (CID 56682223) is [2-(2,6-dimethylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-(2,6-dimethylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-(2,6-dimethylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone is CCCc1ccnc2c1c(C(=O)N1CCNCC1)c(Oc1c(C)cccc1C)n2-c1ccccc1.
What is the InChIKey of [2-(2,6-dimethylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is YXTSVRJJSDKPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-4-9-22-14-15-31-27-24(22)25(28(34)32-18-16-30-17-19-32)29(33(27)23-12-6-5-7-13-23)35-26-20(2)10-8-11-21(26)3/h5-8,10-15,30H,4,9,16-19H2,1-3H3.
What are the key properties of [2-(2,6-dimethylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
[2-(2,6-dimethylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 468.60 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 56682223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).