[2-(2,6-dimethylphenoxy)-6-ethoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone

C28H30N4O3 — CID 56665121

IUPAC[2-(2,6-dimethylphenoxy)-6-ethoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCCOc1cnc2c(C(=O)N3CCNCC3)c(Oc3c(C)cccc3C)n(-c3ccccc3)c2c1
InChIInChI=1S/C28H30N4O3/c1-4-34-22-17-23-25(30-18-22)24(27(33)31-15-13-29-14-16-31)28(32(23)21-11-6-5-7-12-21)35-26-19(2)9-8-10-20(26)3/h5-12,17-18,29H,4,13-16H2,1-3H3
InChIKeyUNSQCOBKHPRJKD-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.88
Rot. Bonds6

About [2-(2,6-dimethylphenoxy)-6-ethoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone

[2-(2,6-dimethylphenoxy)-6-ethoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone (PubChem CID 56665121) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is [2-(2,6-dimethylphenoxy)-6-ethoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-(2,6-dimethylphenoxy)-6-ethoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
PubChem CID56665121
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name[2-(2,6-dimethylphenoxy)-6-ethoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCCOc1cnc2c(C(=O)N3CCNCC3)c(Oc3c(C)cccc3C)n(-c3ccccc3)c2c1
InChIInChI=1S/C28H30N4O3/c1-4-34-22-17-23-25(30-18-22)24(27(33)31-15-13-29-14-16-31)28(32(23)21-11-6-5-7-12-21)35-26-19(2)9-8-10-20(26)3/h5-12,17-18,29H,4,13-16H2,1-3H3
InChIKeyUNSQCOBKHPRJKD-UHFFFAOYSA-N
XLogP4.88
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylphenoxy)-6-ethoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-(2,6-dimethylphenoxy)-6-ethoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone (CID 56665121) is [2-(2,6-dimethylphenoxy)-6-ethoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-(2,6-dimethylphenoxy)-6-ethoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-(2,6-dimethylphenoxy)-6-ethoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone is CCOc1cnc2c(C(=O)N3CCNCC3)c(Oc3c(C)cccc3C)n(-c3ccccc3)c2c1.
What is the InChIKey of [2-(2,6-dimethylphenoxy)-6-ethoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is UNSQCOBKHPRJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-4-34-22-17-23-25(30-18-22)24(27(33)31-15-13-29-14-16-31)28(32(23)21-11-6-5-7-12-21)35-26-19(2)9-8-10-20(26)3/h5-12,17-18,29H,4,13-16H2,1-3H3.
What are the key properties of [2-(2,6-dimethylphenoxy)-6-ethoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
[2-(2,6-dimethylphenoxy)-6-ethoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 470.57 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylphenoxy)-6-ethoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 56665121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).