[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-[2-(2,2,2-trifluoroethoxy)-1,2,5,6-tetrahydronaphthalen-1-yl]methanone

C28H25F3N2O4 — CID 70328425

IUPAC[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-[2-(2,2,2-trifluoroethoxy)-1,2,5,6-tetrahydronaphthalen-1-yl]methanone
SMILESCOc1ccc(-c2cn(C(=O)C3C4=C(C=CC3OCC(F)(F)F)CCC=C4)c3ncccc23)cc1OC
InChIInChI=1S/C28H25F3N2O4/c1-35-22-11-10-18(14-24(22)36-2)21-15-33(26-20(21)8-5-13-32-26)27(34)25-19-7-4-3-6-17(19)9-12-23(25)37-16-28(29,30)31/h4-5,7-15,23,25H,3,6,16H2,1-2H3
InChIKeyAHJHVACQYZBBDO-UHFFFAOYSA-N
MW510.51 g/mol
LogP6.14
Rot. Bonds6

About [3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-[2-(2,2,2-trifluoroethoxy)-1,2,5,6-tetrahydronaphthalen-1-yl]methanone

[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-[2-(2,2,2-trifluoroethoxy)-1,2,5,6-tetrahydronaphthalen-1-yl]methanone (PubChem CID 70328425) has the molecular formula C28H25F3N2O4 and a molecular weight of 510.51 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-[2-(2,2,2-trifluoroethoxy)-1,2,5,6-tetrahydronaphthalen-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-[2-(2,2,2-trifluoroethoxy)-1,2,5,6-tetrahydronaphthalen-1-yl]methanone
PubChem CID70328425
Molecular FormulaC28H25F3N2O4
Molecular Weight510.51 g/mol
Exact Mass510.18
IUPAC Name[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-[2-(2,2,2-trifluoroethoxy)-1,2,5,6-tetrahydronaphthalen-1-yl]methanone
SMILESCOc1ccc(-c2cn(C(=O)C3C4=C(C=CC3OCC(F)(F)F)CCC=C4)c3ncccc23)cc1OC
InChIInChI=1S/C28H25F3N2O4/c1-35-22-11-10-18(14-24(22)36-2)21-15-33(26-20(21)8-5-13-32-26)27(34)25-19-7-4-3-6-17(19)9-12-23(25)37-16-28(29,30)31/h4-5,7-15,23,25H,3,6,16H2,1-2H3
InChIKeyAHJHVACQYZBBDO-UHFFFAOYSA-N
XLogP6.14
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-[2-(2,2,2-trifluoroethoxy)-1,2,5,6-tetrahydronaphthalen-1-yl]methanone?
The IUPAC name of [3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-[2-(2,2,2-trifluoroethoxy)-1,2,5,6-tetrahydronaphthalen-1-yl]methanone (CID 70328425) is [3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-[2-(2,2,2-trifluoroethoxy)-1,2,5,6-tetrahydronaphthalen-1-yl]methanone.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-[2-(2,2,2-trifluoroethoxy)-1,2,5,6-tetrahydronaphthalen-1-yl]methanone?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-[2-(2,2,2-trifluoroethoxy)-1,2,5,6-tetrahydronaphthalen-1-yl]methanone is COc1ccc(-c2cn(C(=O)C3C4=C(C=CC3OCC(F)(F)F)CCC=C4)c3ncccc23)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-[2-(2,2,2-trifluoroethoxy)-1,2,5,6-tetrahydronaphthalen-1-yl]methanone?
The InChIKey is AHJHVACQYZBBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O4/c1-35-22-11-10-18(14-24(22)36-2)21-15-33(26-20(21)8-5-13-32-26)27(34)25-19-7-4-3-6-17(19)9-12-23(25)37-16-28(29,30)31/h4-5,7-15,23,25H,3,6,16H2,1-2H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-[2-(2,2,2-trifluoroethoxy)-1,2,5,6-tetrahydronaphthalen-1-yl]methanone?
[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-[2-(2,2,2-trifluoroethoxy)-1,2,5,6-tetrahydronaphthalen-1-yl]methanone has a molecular weight of 510.51 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-[2-(2,2,2-trifluoroethoxy)-1,2,5,6-tetrahydronaphthalen-1-yl]methanone is sourced from PubChem (CID 70328425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).