N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(2-methylphenyl)ethyl]-4-fluoro-N-methylaniline

C25H26FN3 — CID 67141789

IUPACN-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(2-methylphenyl)ethyl]-4-fluoro-N-methylaniline
SMILESCc1ccccc1CC(c1nccc2c(C)c(C)[nH]c12)N(C)c1ccc(F)cc1
InChIInChI=1S/C25H26FN3/c1-16-7-5-6-8-19(16)15-23(29(4)21-11-9-20(26)10-12-21)25-24-22(13-14-27-25)17(2)18(3)28-24/h5-14,23,28H,15H2,1-4H3
InChIKeyOJPYWKBVHGUNIM-UHFFFAOYSA-N
MW387.50 g/mol
LogP6.05
Rot. Bonds5

About N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(2-methylphenyl)ethyl]-4-fluoro-N-methylaniline

N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(2-methylphenyl)ethyl]-4-fluoro-N-methylaniline (PubChem CID 67141789) has the molecular formula C25H26FN3 and a molecular weight of 387.50 g/mol. Its IUPAC name is N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(2-methylphenyl)ethyl]-4-fluoro-N-methylaniline.

Molecular Properties

Compound NameN-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(2-methylphenyl)ethyl]-4-fluoro-N-methylaniline
PubChem CID67141789
Molecular FormulaC25H26FN3
Molecular Weight387.50 g/mol
Exact Mass387.21
IUPAC NameN-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(2-methylphenyl)ethyl]-4-fluoro-N-methylaniline
SMILESCc1ccccc1CC(c1nccc2c(C)c(C)[nH]c12)N(C)c1ccc(F)cc1
InChIInChI=1S/C25H26FN3/c1-16-7-5-6-8-19(16)15-23(29(4)21-11-9-20(26)10-12-21)25-24-22(13-14-27-25)17(2)18(3)28-24/h5-14,23,28H,15H2,1-4H3
InChIKeyOJPYWKBVHGUNIM-UHFFFAOYSA-N
XLogP6.05
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(2-methylphenyl)ethyl]-4-fluoro-N-methylaniline?
The IUPAC name of N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(2-methylphenyl)ethyl]-4-fluoro-N-methylaniline (CID 67141789) is N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(2-methylphenyl)ethyl]-4-fluoro-N-methylaniline.
What is the SMILES notation for N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(2-methylphenyl)ethyl]-4-fluoro-N-methylaniline?
The canonical SMILES for N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(2-methylphenyl)ethyl]-4-fluoro-N-methylaniline is Cc1ccccc1CC(c1nccc2c(C)c(C)[nH]c12)N(C)c1ccc(F)cc1.
What is the InChIKey of N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(2-methylphenyl)ethyl]-4-fluoro-N-methylaniline?
The InChIKey is OJPYWKBVHGUNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3/c1-16-7-5-6-8-19(16)15-23(29(4)21-11-9-20(26)10-12-21)25-24-22(13-14-27-25)17(2)18(3)28-24/h5-14,23,28H,15H2,1-4H3.
What are the key properties of N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(2-methylphenyl)ethyl]-4-fluoro-N-methylaniline?
N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(2-methylphenyl)ethyl]-4-fluoro-N-methylaniline has a molecular weight of 387.50 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(2-methylphenyl)ethyl]-4-fluoro-N-methylaniline is sourced from PubChem (CID 67141789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).