1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]ethanone

C26H31N5O4 — CID 22477359

IUPAC1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]ethanone
SMILESCOc1ccc2c(c1)c(-c1cc3cccnc3[nH]1)cn2CC(=O)N1CCN(CCOCCO)CC1
InChIInChI=1S/C26H31N5O4/c1-34-20-4-5-24-21(16-20)22(23-15-19-3-2-6-27-26(19)28-23)17-31(24)18-25(33)30-9-7-29(8-10-30)11-13-35-14-12-32/h2-6,15-17,32H,7-14,18H2,1H3,(H,27,28)
InChIKeyNMFMLXBMWOFCHQ-UHFFFAOYSA-N
MW477.57 g/mol
LogP2.35
Rot. Bonds9

About 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]ethanone

1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]ethanone (PubChem CID 22477359) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]ethanone
PubChem CID22477359
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]ethanone
SMILESCOc1ccc2c(c1)c(-c1cc3cccnc3[nH]1)cn2CC(=O)N1CCN(CCOCCO)CC1
InChIInChI=1S/C26H31N5O4/c1-34-20-4-5-24-21(16-20)22(23-15-19-3-2-6-27-26(19)28-23)17-31(24)18-25(33)30-9-7-29(8-10-30)11-13-35-14-12-32/h2-6,15-17,32H,7-14,18H2,1H3,(H,27,28)
InChIKeyNMFMLXBMWOFCHQ-UHFFFAOYSA-N
XLogP2.35
TPSA95.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]ethanone (CID 22477359) is 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]ethanone is COc1ccc2c(c1)c(-c1cc3cccnc3[nH]1)cn2CC(=O)N1CCN(CCOCCO)CC1.
What is the InChIKey of 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]ethanone?
The InChIKey is NMFMLXBMWOFCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-34-20-4-5-24-21(16-20)22(23-15-19-3-2-6-27-26(19)28-23)17-31(24)18-25(33)30-9-7-29(8-10-30)11-13-35-14-12-32/h2-6,15-17,32H,7-14,18H2,1H3,(H,27,28).
What are the key properties of 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]ethanone?
1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]ethanone has a molecular weight of 477.57 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]ethanone is sourced from PubChem (CID 22477359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).