[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone

C21H24N4O3 — CID 71724989

IUPAC[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone
SMILESCOc1ccc(OCCN2CCN(C(=O)c3cc4cccnc4[nH]3)CC2)cc1
InChIInChI=1S/C21H24N4O3/c1-27-17-4-6-18(7-5-17)28-14-13-24-9-11-25(12-10-24)21(26)19-15-16-3-2-8-22-20(16)23-19/h2-8,15H,9-14H2,1H3,(H,22,23)
InChIKeyKWKXRMCRBPRGNX-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.41
Rot. Bonds6

About [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone

[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone (PubChem CID 71724989) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone
PubChem CID71724989
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone
SMILESCOc1ccc(OCCN2CCN(C(=O)c3cc4cccnc4[nH]3)CC2)cc1
InChIInChI=1S/C21H24N4O3/c1-27-17-4-6-18(7-5-17)28-14-13-24-9-11-25(12-10-24)21(26)19-15-16-3-2-8-22-20(16)23-19/h2-8,15H,9-14H2,1H3,(H,22,23)
InChIKeyKWKXRMCRBPRGNX-UHFFFAOYSA-N
XLogP2.41
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone?
The IUPAC name of [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone (CID 71724989) is [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone.
What is the SMILES notation for [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone?
The canonical SMILES for [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone is COc1ccc(OCCN2CCN(C(=O)c3cc4cccnc4[nH]3)CC2)cc1.
What is the InChIKey of [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone?
The InChIKey is KWKXRMCRBPRGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-27-17-4-6-18(7-5-17)28-14-13-24-9-11-25(12-10-24)21(26)19-15-16-3-2-8-22-20(16)23-19/h2-8,15H,9-14H2,1H3,(H,22,23).
What are the key properties of [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone?
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone has a molecular weight of 380.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone is sourced from PubChem (CID 71724989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).