2-[[4-[3-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenoxy]methyl]quinoline

C28H22N4O — CID 52932613

IUPAC2-[[4-[3-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenoxy]methyl]quinoline
SMILESc1cnc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(N2CCc3ccncc32)c1
InChIInChI=1S/C28H22N4O/c1-2-5-25-20(4-1)7-10-23(31-25)19-33-24-11-8-22(9-12-24)28-26(6-3-15-30-28)32-17-14-21-13-16-29-18-27(21)32/h1-13,15-16,18H,14,17,19H2
InChIKeySDPGGLJTSIVCQY-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.97
Rot. Bonds5

About 2-[[4-[3-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenoxy]methyl]quinoline

2-[[4-[3-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenoxy]methyl]quinoline (PubChem CID 52932613) has the molecular formula C28H22N4O and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[[4-[3-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-[3-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenoxy]methyl]quinoline
PubChem CID52932613
Molecular FormulaC28H22N4O
Molecular Weight430.51 g/mol
Exact Mass430.18
IUPAC Name2-[[4-[3-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenoxy]methyl]quinoline
SMILESc1cnc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(N2CCc3ccncc32)c1
InChIInChI=1S/C28H22N4O/c1-2-5-25-20(4-1)7-10-23(31-25)19-33-24-11-8-22(9-12-24)28-26(6-3-15-30-28)32-17-14-21-13-16-29-18-27(21)32/h1-13,15-16,18H,14,17,19H2
InChIKeySDPGGLJTSIVCQY-UHFFFAOYSA-N
XLogP5.97
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-[3-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenoxy]methyl]quinoline (CID 52932613) is 2-[[4-[3-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-[3-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-[3-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenoxy]methyl]quinoline is c1cnc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(N2CCc3ccncc32)c1.
What is the InChIKey of 2-[[4-[3-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenoxy]methyl]quinoline?
The InChIKey is SDPGGLJTSIVCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O/c1-2-5-25-20(4-1)7-10-23(31-25)19-33-24-11-8-22(9-12-24)28-26(6-3-15-30-28)32-17-14-21-13-16-29-18-27(21)32/h1-13,15-16,18H,14,17,19H2.
What are the key properties of 2-[[4-[3-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenoxy]methyl]quinoline?
2-[[4-[3-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenoxy]methyl]quinoline has a molecular weight of 430.51 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 52932613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).