1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone

C32H23N5O2S — CID 137041154

IUPAC1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)s1
InChIInChI=1S/C32H23N5O2S/c1-19(38)29-10-11-30(40-29)24-8-5-9-27-25(24)14-28(35-27)31-26-13-22(16-34-32(26)37-36-31)21-12-23(17-33-15-21)39-18-20-6-3-2-4-7-20/h2-17,35H,18H2,1H3,(H,34,36,37)
InChIKeyUGWOMCRHPPZSON-UHFFFAOYSA-N
MW541.64 g/mol
LogP7.68
Rot. Bonds7

About 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone (PubChem CID 137041154) has the molecular formula C32H23N5O2S and a molecular weight of 541.64 g/mol. Its IUPAC name is 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
PubChem CID137041154
Molecular FormulaC32H23N5O2S
Molecular Weight541.64 g/mol
Exact Mass541.16
IUPAC Name1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)s1
InChIInChI=1S/C32H23N5O2S/c1-19(38)29-10-11-30(40-29)24-8-5-9-27-25(24)14-28(35-27)31-26-13-22(16-34-32(26)37-36-31)21-12-23(17-33-15-21)39-18-20-6-3-2-4-7-20/h2-17,35H,18H2,1H3,(H,34,36,37)
InChIKeyUGWOMCRHPPZSON-UHFFFAOYSA-N
XLogP7.68
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone (CID 137041154) is 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)s1.
What is the InChIKey of 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?
The InChIKey is UGWOMCRHPPZSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N5O2S/c1-19(38)29-10-11-30(40-29)24-8-5-9-27-25(24)14-28(35-27)31-26-13-22(16-34-32(26)37-36-31)21-12-23(17-33-15-21)39-18-20-6-3-2-4-7-20/h2-17,35H,18H2,1H3,(H,34,36,37).
What are the key properties of 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?
1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone has a molecular weight of 541.64 g/mol, XLogP of 7.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137041154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).