N-[(1-benzyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)methyl]-4-fluoroaniline

C23H22FN3 — CID 11552989

IUPACN-[(1-benzyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)methyl]-4-fluoroaniline
SMILESCc1c(C)n(Cc2ccccc2)c2c(CNc3ccc(F)cc3)nccc12
InChIInChI=1S/C23H22FN3/c1-16-17(2)27(15-18-6-4-3-5-7-18)23-21(16)12-13-25-22(23)14-26-20-10-8-19(24)9-11-20/h3-13,26H,14-15H2,1-2H3
InChIKeyXZTALSKGWFQJGO-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.45
Rot. Bonds5

About N-[(1-benzyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)methyl]-4-fluoroaniline

N-[(1-benzyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)methyl]-4-fluoroaniline (PubChem CID 11552989) has the molecular formula C23H22FN3 and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[(1-benzyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[(1-benzyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)methyl]-4-fluoroaniline
PubChem CID11552989
Molecular FormulaC23H22FN3
Molecular Weight359.45 g/mol
Exact Mass359.18
IUPAC NameN-[(1-benzyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)methyl]-4-fluoroaniline
SMILESCc1c(C)n(Cc2ccccc2)c2c(CNc3ccc(F)cc3)nccc12
InChIInChI=1S/C23H22FN3/c1-16-17(2)27(15-18-6-4-3-5-7-18)23-21(16)12-13-25-22(23)14-26-20-10-8-19(24)9-11-20/h3-13,26H,14-15H2,1-2H3
InChIKeyXZTALSKGWFQJGO-UHFFFAOYSA-N
XLogP5.45
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)methyl]-4-fluoroaniline?
The IUPAC name of N-[(1-benzyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)methyl]-4-fluoroaniline (CID 11552989) is N-[(1-benzyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for N-[(1-benzyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)methyl]-4-fluoroaniline?
The canonical SMILES for N-[(1-benzyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)methyl]-4-fluoroaniline is Cc1c(C)n(Cc2ccccc2)c2c(CNc3ccc(F)cc3)nccc12.
What is the InChIKey of N-[(1-benzyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)methyl]-4-fluoroaniline?
The InChIKey is XZTALSKGWFQJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3/c1-16-17(2)27(15-18-6-4-3-5-7-18)23-21(16)12-13-25-22(23)14-26-20-10-8-19(24)9-11-20/h3-13,26H,14-15H2,1-2H3.
What are the key properties of N-[(1-benzyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)methyl]-4-fluoroaniline?
N-[(1-benzyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)methyl]-4-fluoroaniline has a molecular weight of 359.45 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 11552989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).