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

C24H25ClFN3 — CID 67141944

IUPACN-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(4-methylphenyl)ethyl]-4-fluoroaniline;hydrochloride
SMILESCc1ccc(CC(Nc2ccc(F)cc2)c2nccc3c(C)c(C)[nH]c23)cc1.Cl
InChIInChI=1S/C24H24FN3.ClH/c1-15-4-6-18(7-5-15)14-22(28-20-10-8-19(25)9-11-20)24-23-21(12-13-26-24)16(2)17(3)27-23;/h4-13,22,27-28H,14H2,1-3H3;1H
InChIKeyLQZBNVIHFTZSHL-UHFFFAOYSA-N
MW409.94 g/mol
LogP6.44
Rot. Bonds5

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

N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(4-methylphenyl)ethyl]-4-fluoroaniline;hydrochloride (PubChem CID 67141944) has the molecular formula C24H25ClFN3 and a molecular weight of 409.94 g/mol. Its IUPAC name is N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(4-methylphenyl)ethyl]-4-fluoroaniline;hydrochloride.

Molecular Properties

Compound NameN-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(4-methylphenyl)ethyl]-4-fluoroaniline;hydrochloride
PubChem CID67141944
Molecular FormulaC24H25ClFN3
Molecular Weight409.94 g/mol
Exact Mass409.17
IUPAC NameN-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(4-methylphenyl)ethyl]-4-fluoroaniline;hydrochloride
SMILESCc1ccc(CC(Nc2ccc(F)cc2)c2nccc3c(C)c(C)[nH]c23)cc1.Cl
InChIInChI=1S/C24H24FN3.ClH/c1-15-4-6-18(7-5-15)14-22(28-20-10-8-19(25)9-11-20)24-23-21(12-13-26-24)16(2)17(3)27-23;/h4-13,22,27-28H,14H2,1-3H3;1H
InChIKeyLQZBNVIHFTZSHL-UHFFFAOYSA-N
XLogP6.44
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 56.44
H-Bond Donors ≤ 52
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-(4-methylphenyl)ethyl]-4-fluoroaniline;hydrochloride?
The IUPAC name of N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(4-methylphenyl)ethyl]-4-fluoroaniline;hydrochloride (CID 67141944) is N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(4-methylphenyl)ethyl]-4-fluoroaniline;hydrochloride.
What is the SMILES notation for N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(4-methylphenyl)ethyl]-4-fluoroaniline;hydrochloride?
The canonical SMILES for N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(4-methylphenyl)ethyl]-4-fluoroaniline;hydrochloride is Cc1ccc(CC(Nc2ccc(F)cc2)c2nccc3c(C)c(C)[nH]c23)cc1.Cl.
What is the InChIKey of N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(4-methylphenyl)ethyl]-4-fluoroaniline;hydrochloride?
The InChIKey is LQZBNVIHFTZSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3.ClH/c1-15-4-6-18(7-5-15)14-22(28-20-10-8-19(25)9-11-20)24-23-21(12-13-26-24)16(2)17(3)27-23;/h4-13,22,27-28H,14H2,1-3H3;1H.
What are the key properties of N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(4-methylphenyl)ethyl]-4-fluoroaniline;hydrochloride?
N-[1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-2-(4-methylphenyl)ethyl]-4-fluoroaniline;hydrochloride has a molecular weight of 409.94 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 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-(4-methylphenyl)ethyl]-4-fluoroaniline;hydrochloride is sourced from PubChem (CID 67141944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).