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

C25H20ClFN2O3 — CID 66889399

IUPAC[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(cyclopropylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1cccc(OCc2ccc(Cl)cc2F)c1OCC1CC1)c1c[nH]c2ncccc12
InChIInChI=1S/C25H20ClFN2O3/c26-17-9-8-16(21(27)11-17)14-31-22-5-1-3-19(24(22)32-13-15-6-7-15)23(30)20-12-29-25-18(20)4-2-10-28-25/h1-5,8-12,15H,6-7,13-14H2,(H,28,29)
InChIKeyGPEDOVJOWRXEIV-UHFFFAOYSA-N
MW450.90 g/mol
LogP5.95
Rot. Bonds8

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

[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(cyclopropylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 66889399) has the molecular formula C25H20ClFN2O3 and a molecular weight of 450.90 g/mol. Its IUPAC name is [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(cyclopropylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(cyclopropylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID66889399
Molecular FormulaC25H20ClFN2O3
Molecular Weight450.90 g/mol
Exact Mass450.11
IUPAC Name[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(cyclopropylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1cccc(OCc2ccc(Cl)cc2F)c1OCC1CC1)c1c[nH]c2ncccc12
InChIInChI=1S/C25H20ClFN2O3/c26-17-9-8-16(21(27)11-17)14-31-22-5-1-3-19(24(22)32-13-15-6-7-15)23(30)20-12-29-25-18(20)4-2-10-28-25/h1-5,8-12,15H,6-7,13-14H2,(H,28,29)
InChIKeyGPEDOVJOWRXEIV-UHFFFAOYSA-N
XLogP5.95
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 ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(cyclopropylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(cyclopropylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 66889399) is [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(cyclopropylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(cyclopropylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(cyclopropylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1cccc(OCc2ccc(Cl)cc2F)c1OCC1CC1)c1c[nH]c2ncccc12.
What is the InChIKey of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(cyclopropylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is GPEDOVJOWRXEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O3/c26-17-9-8-16(21(27)11-17)14-31-22-5-1-3-19(24(22)32-13-15-6-7-15)23(30)20-12-29-25-18(20)4-2-10-28-25/h1-5,8-12,15H,6-7,13-14H2,(H,28,29).
What are the key properties of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(cyclopropylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(cyclopropylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 450.90 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(cyclopropylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 66889399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).