[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]cyclopropyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C25H20ClFN2O3 — CID 24957004

IUPAC[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]cyclopropyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1ccccc1OCC1CC1OCc1ccc(Cl)cc1F)c1c[nH]c2ncccc12
InChIInChI=1S/C25H20ClFN2O3/c26-17-8-7-15(21(27)11-17)13-32-23-10-16(23)14-31-22-6-2-1-4-19(22)24(30)20-12-29-25-18(20)5-3-9-28-25/h1-9,11-12,16,23H,10,13-14H2,(H,28,29)
InChIKeyZQSNLCJKKAQMSN-UHFFFAOYSA-N
MW450.90 g/mol
LogP5.57
Rot. Bonds8

About [2-[[2-[(4-chloro-2-fluorophenyl)methoxy]cyclopropyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]cyclopropyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 24957004) has the molecular formula C25H20ClFN2O3 and a molecular weight of 450.90 g/mol. Its IUPAC name is [2-[[2-[(4-chloro-2-fluorophenyl)methoxy]cyclopropyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]cyclopropyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID24957004
Molecular FormulaC25H20ClFN2O3
Molecular Weight450.90 g/mol
Exact Mass450.11
IUPAC Name[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]cyclopropyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1ccccc1OCC1CC1OCc1ccc(Cl)cc1F)c1c[nH]c2ncccc12
InChIInChI=1S/C25H20ClFN2O3/c26-17-8-7-15(21(27)11-17)13-32-23-10-16(23)14-31-22-6-2-1-4-19(22)24(30)20-12-29-25-18(20)5-3-9-28-25/h1-9,11-12,16,23H,10,13-14H2,(H,28,29)
InChIKeyZQSNLCJKKAQMSN-UHFFFAOYSA-N
XLogP5.57
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.90
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-[(4-chloro-2-fluorophenyl)methoxy]cyclopropyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [2-[[2-[(4-chloro-2-fluorophenyl)methoxy]cyclopropyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 24957004) is [2-[[2-[(4-chloro-2-fluorophenyl)methoxy]cyclopropyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [2-[[2-[(4-chloro-2-fluorophenyl)methoxy]cyclopropyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [2-[[2-[(4-chloro-2-fluorophenyl)methoxy]cyclopropyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1ccccc1OCC1CC1OCc1ccc(Cl)cc1F)c1c[nH]c2ncccc12.
What is the InChIKey of [2-[[2-[(4-chloro-2-fluorophenyl)methoxy]cyclopropyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is ZQSNLCJKKAQMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O3/c26-17-8-7-15(21(27)11-17)13-32-23-10-16(23)14-31-22-6-2-1-4-19(22)24(30)20-12-29-25-18(20)5-3-9-28-25/h1-9,11-12,16,23H,10,13-14H2,(H,28,29).
What are the key properties of [2-[[2-[(4-chloro-2-fluorophenyl)methoxy]cyclopropyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]cyclopropyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 450.90 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[(4-chloro-2-fluorophenyl)methoxy]cyclopropyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 24957004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).