2-[1-[4-chloro-2-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C26H24ClN3O3 — CID 71225896

IUPAC2-[1-[4-chloro-2-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cc3c(C4CC4)noc3C3CC3)c2n1
InChIInChI=1S/C26H24ClN3O3/c1-14-2-8-20-18(12-23(31)32)13-30(26(20)28-14)22-9-7-19(27)10-17(22)11-21-24(15-3-4-15)29-33-25(21)16-5-6-16/h2,7-10,13,15-16H,3-6,11-12H2,1H3,(H,31,32)
InChIKeyBRLNZTKWJHFESP-UHFFFAOYSA-N
MW461.95 g/mol
LogP5.95
Rot. Bonds7

About 2-[1-[4-chloro-2-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[4-chloro-2-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71225896) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is 2-[1-[4-chloro-2-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-chloro-2-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71225896
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name2-[1-[4-chloro-2-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cc3c(C4CC4)noc3C3CC3)c2n1
InChIInChI=1S/C26H24ClN3O3/c1-14-2-8-20-18(12-23(31)32)13-30(26(20)28-14)22-9-7-19(27)10-17(22)11-21-24(15-3-4-15)29-33-25(21)16-5-6-16/h2,7-10,13,15-16H,3-6,11-12H2,1H3,(H,31,32)
InChIKeyBRLNZTKWJHFESP-UHFFFAOYSA-N
XLogP5.95
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-chloro-2-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-chloro-2-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71225896) is 2-[1-[4-chloro-2-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-chloro-2-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-chloro-2-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cc3c(C4CC4)noc3C3CC3)c2n1.
What is the InChIKey of 2-[1-[4-chloro-2-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is BRLNZTKWJHFESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-14-2-8-20-18(12-23(31)32)13-30(26(20)28-14)22-9-7-19(27)10-17(22)11-21-24(15-3-4-15)29-33-25(21)16-5-6-16/h2,7-10,13,15-16H,3-6,11-12H2,1H3,(H,31,32).
What are the key properties of 2-[1-[4-chloro-2-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[4-chloro-2-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 461.95 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-chloro-2-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71225896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).