2-[5-[[3-(4-chloro-2-methoxyphenyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid

C23H19ClN2O4 — CID 134808794

IUPAC2-[5-[[3-(4-chloro-2-methoxyphenyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
SMILESCOc1cc(Cl)ccc1-c1cccc(COc2cnc3c(ccn3CC(=O)O)c2)c1
InChIInChI=1S/C23H19ClN2O4/c1-29-21-11-18(24)5-6-20(21)16-4-2-3-15(9-16)14-30-19-10-17-7-8-26(13-22(27)28)23(17)25-12-19/h2-12H,13-14H2,1H3,(H,27,28)
InChIKeyMNCYWHPPUHRPAS-UHFFFAOYSA-N
MW422.87 g/mol
LogP5.03
Rot. Bonds7

About 2-[5-[[3-(4-chloro-2-methoxyphenyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid

2-[5-[[3-(4-chloro-2-methoxyphenyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid (PubChem CID 134808794) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is 2-[5-[[3-(4-chloro-2-methoxyphenyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3-(4-chloro-2-methoxyphenyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
PubChem CID134808794
Molecular FormulaC23H19ClN2O4
Molecular Weight422.87 g/mol
Exact Mass422.10
IUPAC Name2-[5-[[3-(4-chloro-2-methoxyphenyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
SMILESCOc1cc(Cl)ccc1-c1cccc(COc2cnc3c(ccn3CC(=O)O)c2)c1
InChIInChI=1S/C23H19ClN2O4/c1-29-21-11-18(24)5-6-20(21)16-4-2-3-15(9-16)14-30-19-10-17-7-8-26(13-22(27)28)23(17)25-12-19/h2-12H,13-14H2,1H3,(H,27,28)
InChIKeyMNCYWHPPUHRPAS-UHFFFAOYSA-N
XLogP5.03
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.87
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-(4-chloro-2-methoxyphenyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[5-[[3-(4-chloro-2-methoxyphenyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid (CID 134808794) is 2-[5-[[3-(4-chloro-2-methoxyphenyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[3-(4-chloro-2-methoxyphenyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[3-(4-chloro-2-methoxyphenyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid is COc1cc(Cl)ccc1-c1cccc(COc2cnc3c(ccn3CC(=O)O)c2)c1.
What is the InChIKey of 2-[5-[[3-(4-chloro-2-methoxyphenyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
The InChIKey is MNCYWHPPUHRPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4/c1-29-21-11-18(24)5-6-20(21)16-4-2-3-15(9-16)14-30-19-10-17-7-8-26(13-22(27)28)23(17)25-12-19/h2-12H,13-14H2,1H3,(H,27,28).
What are the key properties of 2-[5-[[3-(4-chloro-2-methoxyphenyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
2-[5-[[3-(4-chloro-2-methoxyphenyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid has a molecular weight of 422.87 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-(4-chloro-2-methoxyphenyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 134808794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).