[4-[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol

C23H21ClN2O3 — CID 66813630

IUPAC[4-[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol
SMILESCCOc1c(OCc2ccc(Cl)cc2)cccc1-c1ccnc2[nH]cc(CO)c12
InChIInChI=1S/C23H21ClN2O3/c1-2-28-22-19(18-10-11-25-23-21(18)16(13-27)12-26-23)4-3-5-20(22)29-14-15-6-8-17(24)9-7-15/h3-12,27H,2,13-14H2,1H3,(H,25,26)
InChIKeyWAVZPYQJSLLXDX-UHFFFAOYSA-N
MW408.89 g/mol
LogP5.35
Rot. Bonds7

About [4-[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol

[4-[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol (PubChem CID 66813630) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is [4-[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol.

Molecular Properties

Compound Name[4-[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol
PubChem CID66813630
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name[4-[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol
SMILESCCOc1c(OCc2ccc(Cl)cc2)cccc1-c1ccnc2[nH]cc(CO)c12
InChIInChI=1S/C23H21ClN2O3/c1-2-28-22-19(18-10-11-25-23-21(18)16(13-27)12-26-23)4-3-5-20(22)29-14-15-6-8-17(24)9-7-15/h3-12,27H,2,13-14H2,1H3,(H,25,26)
InChIKeyWAVZPYQJSLLXDX-UHFFFAOYSA-N
XLogP5.35
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol?
The IUPAC name of [4-[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol (CID 66813630) is [4-[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol.
What is the SMILES notation for [4-[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol?
The canonical SMILES for [4-[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol is CCOc1c(OCc2ccc(Cl)cc2)cccc1-c1ccnc2[nH]cc(CO)c12.
What is the InChIKey of [4-[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol?
The InChIKey is WAVZPYQJSLLXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-2-28-22-19(18-10-11-25-23-21(18)16(13-27)12-26-23)4-3-5-20(22)29-14-15-6-8-17(24)9-7-15/h3-12,27H,2,13-14H2,1H3,(H,25,26).
What are the key properties of [4-[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol?
[4-[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol has a molecular weight of 408.89 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol is sourced from PubChem (CID 66813630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).