N-[[1-(2-ethoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoro-N-methylaniline

C21H26FN3O — CID 67142390

IUPACN-[[1-(2-ethoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoro-N-methylaniline
SMILESCCOCCn1c(C)c(C)c2ccnc(CN(C)c3ccc(F)cc3)c21
InChIInChI=1S/C21H26FN3O/c1-5-26-13-12-25-16(3)15(2)19-10-11-23-20(21(19)25)14-24(4)18-8-6-17(22)7-9-18/h6-11H,5,12-14H2,1-4H3
InChIKeyMJXGUBWTXFOULU-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.47
Rot. Bonds7

About N-[[1-(2-ethoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoro-N-methylaniline

N-[[1-(2-ethoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoro-N-methylaniline (PubChem CID 67142390) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[[1-(2-ethoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoro-N-methylaniline.

Molecular Properties

Compound NameN-[[1-(2-ethoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoro-N-methylaniline
PubChem CID67142390
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC NameN-[[1-(2-ethoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoro-N-methylaniline
SMILESCCOCCn1c(C)c(C)c2ccnc(CN(C)c3ccc(F)cc3)c21
InChIInChI=1S/C21H26FN3O/c1-5-26-13-12-25-16(3)15(2)19-10-11-23-20(21(19)25)14-24(4)18-8-6-17(22)7-9-18/h6-11H,5,12-14H2,1-4H3
InChIKeyMJXGUBWTXFOULU-UHFFFAOYSA-N
XLogP4.47
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-ethoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoro-N-methylaniline?
The IUPAC name of N-[[1-(2-ethoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoro-N-methylaniline (CID 67142390) is N-[[1-(2-ethoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoro-N-methylaniline.
What is the SMILES notation for N-[[1-(2-ethoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoro-N-methylaniline?
The canonical SMILES for N-[[1-(2-ethoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoro-N-methylaniline is CCOCCn1c(C)c(C)c2ccnc(CN(C)c3ccc(F)cc3)c21.
What is the InChIKey of N-[[1-(2-ethoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoro-N-methylaniline?
The InChIKey is MJXGUBWTXFOULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-5-26-13-12-25-16(3)15(2)19-10-11-23-20(21(19)25)14-24(4)18-8-6-17(22)7-9-18/h6-11H,5,12-14H2,1-4H3.
What are the key properties of N-[[1-(2-ethoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoro-N-methylaniline?
N-[[1-(2-ethoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoro-N-methylaniline has a molecular weight of 355.46 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-ethoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoro-N-methylaniline is sourced from PubChem (CID 67142390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).