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

C26H22ClFN2O3 — CID 66889158

IUPAC[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-cyclopropylethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1cccc(OCc2ccc(Cl)cc2F)c1OCCC1CC1)c1c[nH]c2ncccc12
InChIInChI=1S/C26H22ClFN2O3/c27-18-9-8-17(22(28)13-18)15-33-23-5-1-3-20(25(23)32-12-10-16-6-7-16)24(31)21-14-30-26-19(21)4-2-11-29-26/h1-5,8-9,11,13-14,16H,6-7,10,12,15H2,(H,29,30)
InChIKeyHSUFMQAPORAZNC-UHFFFAOYSA-N
MW464.92 g/mol
LogP6.34
Rot. Bonds9

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

[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-cyclopropylethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 66889158) has the molecular formula C26H22ClFN2O3 and a molecular weight of 464.92 g/mol. Its IUPAC name is [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-cyclopropylethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-cyclopropylethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID66889158
Molecular FormulaC26H22ClFN2O3
Molecular Weight464.92 g/mol
Exact Mass464.13
IUPAC Name[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-cyclopropylethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1cccc(OCc2ccc(Cl)cc2F)c1OCCC1CC1)c1c[nH]c2ncccc12
InChIInChI=1S/C26H22ClFN2O3/c27-18-9-8-17(22(28)13-18)15-33-23-5-1-3-20(25(23)32-12-10-16-6-7-16)24(31)21-14-30-26-19(21)4-2-11-29-26/h1-5,8-9,11,13-14,16H,6-7,10,12,15H2,(H,29,30)
InChIKeyHSUFMQAPORAZNC-UHFFFAOYSA-N
XLogP6.34
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.92
LogP ≤ 56.34
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-(2-cyclopropylethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-cyclopropylethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 66889158) is [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-cyclopropylethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-cyclopropylethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-cyclopropylethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1cccc(OCc2ccc(Cl)cc2F)c1OCCC1CC1)c1c[nH]c2ncccc12.
What is the InChIKey of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-cyclopropylethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is HSUFMQAPORAZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O3/c27-18-9-8-17(22(28)13-18)15-33-23-5-1-3-20(25(23)32-12-10-16-6-7-16)24(31)21-14-30-26-19(21)4-2-11-29-26/h1-5,8-9,11,13-14,16H,6-7,10,12,15H2,(H,29,30).
What are the key properties of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-cyclopropylethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-cyclopropylethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 464.92 g/mol, XLogP of 6.34, 9 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-(2-cyclopropylethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 66889158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).