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

C23H21Cl3FN3 — CID 67141323

IUPACN-[2-(3,4-dichlorophenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride
SMILESCc1[nH]c2c(C(Cc3ccc(Cl)c(Cl)c3)Nc3ccc(F)cc3)nccc2c1C.Cl
InChIInChI=1S/C23H20Cl2FN3.ClH/c1-13-14(2)28-22-18(13)9-10-27-23(22)21(29-17-6-4-16(26)5-7-17)12-15-3-8-19(24)20(25)11-15;/h3-11,21,28-29H,12H2,1-2H3;1H
InChIKeyXAXHTNQBUSAQEK-UHFFFAOYSA-N
MW464.80 g/mol
LogP7.44
Rot. Bonds5

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

N-[2-(3,4-dichlorophenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride (PubChem CID 67141323) has the molecular formula C23H21Cl3FN3 and a molecular weight of 464.80 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride
PubChem CID67141323
Molecular FormulaC23H21Cl3FN3
Molecular Weight464.80 g/mol
Exact Mass463.08
IUPAC NameN-[2-(3,4-dichlorophenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride
SMILESCc1[nH]c2c(C(Cc3ccc(Cl)c(Cl)c3)Nc3ccc(F)cc3)nccc2c1C.Cl
InChIInChI=1S/C23H20Cl2FN3.ClH/c1-13-14(2)28-22-18(13)9-10-27-23(22)21(29-17-6-4-16(26)5-7-17)12-15-3-8-19(24)20(25)11-15;/h3-11,21,28-29H,12H2,1-2H3;1H
InChIKeyXAXHTNQBUSAQEK-UHFFFAOYSA-N
XLogP7.44
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.80
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride (CID 67141323) is N-[2-(3,4-dichlorophenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride is Cc1[nH]c2c(C(Cc3ccc(Cl)c(Cl)c3)Nc3ccc(F)cc3)nccc2c1C.Cl.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride?
The InChIKey is XAXHTNQBUSAQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN3.ClH/c1-13-14(2)28-22-18(13)9-10-27-23(22)21(29-17-6-4-16(26)5-7-17)12-15-3-8-19(24)20(25)11-15;/h3-11,21,28-29H,12H2,1-2H3;1H.
What are the key properties of N-[2-(3,4-dichlorophenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride?
N-[2-(3,4-dichlorophenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride has a molecular weight of 464.80 g/mol, XLogP of 7.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride is sourced from PubChem (CID 67141323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).