5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine

C23H20ClFN2O3 — CID 66889479

IUPAC5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(C(OC)c2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1ccccc1
InChIInChI=1S/C23H20ClFN2O3/c1-28-20-9-17(19(25)10-21(20)30-13-14-6-4-3-5-7-14)22(29-2)18-12-27-23-16(18)8-15(24)11-26-23/h3-12,22H,13H2,1-2H3,(H,26,27)
InChIKeyIPMKVYZAAIKZER-UHFFFAOYSA-N
MW426.88 g/mol
LogP5.68
Rot. Bonds7

About 5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine

5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 66889479) has the molecular formula C23H20ClFN2O3 and a molecular weight of 426.88 g/mol. Its IUPAC name is 5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID66889479
Molecular FormulaC23H20ClFN2O3
Molecular Weight426.88 g/mol
Exact Mass426.11
IUPAC Name5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(C(OC)c2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1ccccc1
InChIInChI=1S/C23H20ClFN2O3/c1-28-20-9-17(19(25)10-21(20)30-13-14-6-4-3-5-7-14)22(29-2)18-12-27-23-16(18)8-15(24)11-26-23/h3-12,22H,13H2,1-2H3,(H,26,27)
InChIKeyIPMKVYZAAIKZER-UHFFFAOYSA-N
XLogP5.68
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.88
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine (CID 66889479) is 5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine is COc1cc(C(OC)c2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1ccccc1.
What is the InChIKey of 5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is IPMKVYZAAIKZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O3/c1-28-20-9-17(19(25)10-21(20)30-13-14-6-4-3-5-7-14)22(29-2)18-12-27-23-16(18)8-15(24)11-26-23/h3-12,22H,13H2,1-2H3,(H,26,27).
What are the key properties of 5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 426.88 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 66889479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).