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

C27H31ClFN3 — CID 67140909

IUPACN-[2-(4-tert-butylphenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride
SMILESCc1[nH]c2c(C(Cc3ccc(C(C)(C)C)cc3)Nc3ccc(F)cc3)nccc2c1C.Cl
InChIInChI=1S/C27H30FN3.ClH/c1-17-18(2)30-25-23(17)14-15-29-26(25)24(31-22-12-10-21(28)11-13-22)16-19-6-8-20(9-7-19)27(3,4)5;/h6-15,24,30-31H,16H2,1-5H3;1H
InChIKeyDKBZCKNMZVMUBP-UHFFFAOYSA-N
MW452.02 g/mol
LogP7.43
Rot. Bonds5

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

N-[2-(4-tert-butylphenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride (PubChem CID 67140909) has the molecular formula C27H31ClFN3 and a molecular weight of 452.02 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride
PubChem CID67140909
Molecular FormulaC27H31ClFN3
Molecular Weight452.02 g/mol
Exact Mass451.22
IUPAC NameN-[2-(4-tert-butylphenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride
SMILESCc1[nH]c2c(C(Cc3ccc(C(C)(C)C)cc3)Nc3ccc(F)cc3)nccc2c1C.Cl
InChIInChI=1S/C27H30FN3.ClH/c1-17-18(2)30-25-23(17)14-15-29-26(25)24(31-22-12-10-21(28)11-13-22)16-19-6-8-20(9-7-19)27(3,4)5;/h6-15,24,30-31H,16H2,1-5H3;1H
InChIKeyDKBZCKNMZVMUBP-UHFFFAOYSA-N
XLogP7.43
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.02
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride?
The IUPAC name of N-[2-(4-tert-butylphenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride (CID 67140909) is N-[2-(4-tert-butylphenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride?
The canonical SMILES for N-[2-(4-tert-butylphenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride is Cc1[nH]c2c(C(Cc3ccc(C(C)(C)C)cc3)Nc3ccc(F)cc3)nccc2c1C.Cl.
What is the InChIKey of N-[2-(4-tert-butylphenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride?
The InChIKey is DKBZCKNMZVMUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3.ClH/c1-17-18(2)30-25-23(17)14-15-29-26(25)24(31-22-12-10-21(28)11-13-22)16-19-6-8-20(9-7-19)27(3,4)5;/h6-15,24,30-31H,16H2,1-5H3;1H.
What are the key properties of N-[2-(4-tert-butylphenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride?
N-[2-(4-tert-butylphenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride has a molecular weight of 452.02 g/mol, XLogP of 7.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)-1-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)ethyl]-4-fluoroaniline;hydrochloride is sourced from PubChem (CID 67140909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).