methyl 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-chloro-5-methoxybenzoate

C17H14BrClN2O4 — CID 146304303

IUPACmethyl 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-chloro-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(Cl)c(C(O)c2c[nH]c3ncc(Br)cc23)c1
InChIInChI=1S/C17H14BrClN2O4/c1-24-13-4-8(17(23)25-2)3-11(14(13)19)15(22)12-7-21-16-10(12)5-9(18)6-20-16/h3-7,15,22H,1-2H3,(H,20,21)
InChIKeyQHAQUTGSEOPEIU-UHFFFAOYSA-N
MW425.67 g/mol
LogP3.86
Rot. Bonds4

About methyl 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-chloro-5-methoxybenzoate

methyl 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-chloro-5-methoxybenzoate (PubChem CID 146304303) has the molecular formula C17H14BrClN2O4 and a molecular weight of 425.67 g/mol. Its IUPAC name is methyl 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-chloro-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-chloro-5-methoxybenzoate
PubChem CID146304303
Molecular FormulaC17H14BrClN2O4
Molecular Weight425.67 g/mol
Exact Mass423.98
IUPAC Namemethyl 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-chloro-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(Cl)c(C(O)c2c[nH]c3ncc(Br)cc23)c1
InChIInChI=1S/C17H14BrClN2O4/c1-24-13-4-8(17(23)25-2)3-11(14(13)19)15(22)12-7-21-16-10(12)5-9(18)6-20-16/h3-7,15,22H,1-2H3,(H,20,21)
InChIKeyQHAQUTGSEOPEIU-UHFFFAOYSA-N
XLogP3.86
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.67
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-chloro-5-methoxybenzoate?
The IUPAC name of methyl 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-chloro-5-methoxybenzoate (CID 146304303) is methyl 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-chloro-5-methoxybenzoate.
What is the SMILES notation for methyl 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-chloro-5-methoxybenzoate?
The canonical SMILES for methyl 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-chloro-5-methoxybenzoate is COC(=O)c1cc(OC)c(Cl)c(C(O)c2c[nH]c3ncc(Br)cc23)c1.
What is the InChIKey of methyl 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-chloro-5-methoxybenzoate?
The InChIKey is QHAQUTGSEOPEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O4/c1-24-13-4-8(17(23)25-2)3-11(14(13)19)15(22)12-7-21-16-10(12)5-9(18)6-20-16/h3-7,15,22H,1-2H3,(H,20,21).
What are the key properties of methyl 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-chloro-5-methoxybenzoate?
methyl 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-chloro-5-methoxybenzoate has a molecular weight of 425.67 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-chloro-5-methoxybenzoate is sourced from PubChem (CID 146304303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).