2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole

C23H18N4O — CID 68658028

IUPAC2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole
SMILESCn1ccc2cc(-c3ccc4oc(N5Cc6cccnc6C5)nc4c3)ccc21
InChIInChI=1S/C23H18N4O/c1-26-10-8-17-11-15(4-6-21(17)26)16-5-7-22-19(12-16)25-23(28-22)27-13-18-3-2-9-24-20(18)14-27/h2-12H,13-14H2,1H3
InChIKeyRQQUAYLTDYDRKG-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.90
Rot. Bonds2

About 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole

2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole (PubChem CID 68658028) has the molecular formula C23H18N4O and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole
PubChem CID68658028
Molecular FormulaC23H18N4O
Molecular Weight366.42 g/mol
Exact Mass366.15
IUPAC Name2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole
SMILESCn1ccc2cc(-c3ccc4oc(N5Cc6cccnc6C5)nc4c3)ccc21
InChIInChI=1S/C23H18N4O/c1-26-10-8-17-11-15(4-6-21(17)26)16-5-7-22-19(12-16)25-23(28-22)27-13-18-3-2-9-24-20(18)14-27/h2-12H,13-14H2,1H3
InChIKeyRQQUAYLTDYDRKG-UHFFFAOYSA-N
XLogP4.90
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole?
The IUPAC name of 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole (CID 68658028) is 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole is Cn1ccc2cc(-c3ccc4oc(N5Cc6cccnc6C5)nc4c3)ccc21.
What is the InChIKey of 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole?
The InChIKey is RQQUAYLTDYDRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O/c1-26-10-8-17-11-15(4-6-21(17)26)16-5-7-22-19(12-16)25-23(28-22)27-13-18-3-2-9-24-20(18)14-27/h2-12H,13-14H2,1H3.
What are the key properties of 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole?
2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole has a molecular weight of 366.42 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole is sourced from PubChem (CID 68658028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).