2-[2-[4-[1-(furan-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid

C26H27N3O4 — CID 10195049

IUPAC2-[2-[4-[1-(furan-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3ccco3)c3ncccc23)CC1
InChIInChI=1S/C26H27N3O4/c30-26(31)22-6-1-2-8-24(22)33-16-14-28-12-9-19(10-13-28)23-18-29(17-20-5-4-15-32-20)25-21(23)7-3-11-27-25/h1-8,11,15,18-19H,9-10,12-14,16-17H2,(H,30,31)
InChIKeyTWYLFUNGJMMWTL-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.63
Rot. Bonds8

About 2-[2-[4-[1-(furan-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid

2-[2-[4-[1-(furan-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 10195049) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[2-[4-[1-(furan-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[1-(furan-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid
PubChem CID10195049
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name2-[2-[4-[1-(furan-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3ccco3)c3ncccc23)CC1
InChIInChI=1S/C26H27N3O4/c30-26(31)22-6-1-2-8-24(22)33-16-14-28-12-9-19(10-13-28)23-18-29(17-20-5-4-15-32-20)25-21(23)7-3-11-27-25/h1-8,11,15,18-19H,9-10,12-14,16-17H2,(H,30,31)
InChIKeyTWYLFUNGJMMWTL-UHFFFAOYSA-N
XLogP4.63
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(furan-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[4-[1-(furan-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid (CID 10195049) is 2-[2-[4-[1-(furan-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[4-[1-(furan-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[4-[1-(furan-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid is O=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3ccco3)c3ncccc23)CC1.
What is the InChIKey of 2-[2-[4-[1-(furan-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The InChIKey is TWYLFUNGJMMWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c30-26(31)22-6-1-2-8-24(22)33-16-14-28-12-9-19(10-13-28)23-18-29(17-20-5-4-15-32-20)25-21(23)7-3-11-27-25/h1-8,11,15,18-19H,9-10,12-14,16-17H2,(H,30,31).
What are the key properties of 2-[2-[4-[1-(furan-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
2-[2-[4-[1-(furan-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid has a molecular weight of 445.52 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(furan-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10195049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).