[3-[[4-(iodomethyl)phenyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C24H18F3IN2O3 — CID 89383534

IUPAC[3-[[4-(iodomethyl)phenyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1cccc(OCc2ccc(CI)cc2)c1OCC(F)(F)F)c1c[nH]c2ncccc12
InChIInChI=1S/C24H18F3IN2O3/c25-24(26,27)14-33-22-18(21(31)19-12-30-23-17(19)4-2-10-29-23)3-1-5-20(22)32-13-16-8-6-15(11-28)7-9-16/h1-10,12H,11,13-14H2,(H,29,30)
InChIKeyIZHIGBKTLKPMAA-UHFFFAOYSA-N
MW566.32 g/mol
LogP6.25
Rot. Bonds8

About [3-[[4-(iodomethyl)phenyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[3-[[4-(iodomethyl)phenyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 89383534) has the molecular formula C24H18F3IN2O3 and a molecular weight of 566.32 g/mol. Its IUPAC name is [3-[[4-(iodomethyl)phenyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[3-[[4-(iodomethyl)phenyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID89383534
Molecular FormulaC24H18F3IN2O3
Molecular Weight566.32 g/mol
Exact Mass566.03
IUPAC Name[3-[[4-(iodomethyl)phenyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1cccc(OCc2ccc(CI)cc2)c1OCC(F)(F)F)c1c[nH]c2ncccc12
InChIInChI=1S/C24H18F3IN2O3/c25-24(26,27)14-33-22-18(21(31)19-12-30-23-17(19)4-2-10-29-23)3-1-5-20(22)32-13-16-8-6-15(11-28)7-9-16/h1-10,12H,11,13-14H2,(H,29,30)
InChIKeyIZHIGBKTLKPMAA-UHFFFAOYSA-N
XLogP6.25
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.32
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(iodomethyl)phenyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [3-[[4-(iodomethyl)phenyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 89383534) is [3-[[4-(iodomethyl)phenyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [3-[[4-(iodomethyl)phenyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [3-[[4-(iodomethyl)phenyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1cccc(OCc2ccc(CI)cc2)c1OCC(F)(F)F)c1c[nH]c2ncccc12.
What is the InChIKey of [3-[[4-(iodomethyl)phenyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is IZHIGBKTLKPMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3IN2O3/c25-24(26,27)14-33-22-18(21(31)19-12-30-23-17(19)4-2-10-29-23)3-1-5-20(22)32-13-16-8-6-15(11-28)7-9-16/h1-10,12H,11,13-14H2,(H,29,30).
What are the key properties of [3-[[4-(iodomethyl)phenyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[3-[[4-(iodomethyl)phenyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 566.32 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(iodomethyl)phenyl]methoxy]-2-(2,2,2-trifluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 89383534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).