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

C24H25ClFN3 — CID 67142494

IUPACN-[[2,3-dimethyl-1-[(3-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline;hydrochloride
SMILESCc1cccc(Cn2c(C)c(C)c3ccnc(CNc4ccc(F)cc4)c32)c1.Cl
InChIInChI=1S/C24H24FN3.ClH/c1-16-5-4-6-19(13-16)15-28-18(3)17(2)22-11-12-26-23(24(22)28)14-27-21-9-7-20(25)8-10-21;/h4-13,27H,14-15H2,1-3H3;1H
InChIKeyVMNIWWGTNPGABR-UHFFFAOYSA-N
MW409.94 g/mol
LogP6.18
Rot. Bonds5

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

N-[[2,3-dimethyl-1-[(3-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline;hydrochloride (PubChem CID 67142494) has the molecular formula C24H25ClFN3 and a molecular weight of 409.94 g/mol. Its IUPAC name is N-[[2,3-dimethyl-1-[(3-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline;hydrochloride.

Molecular Properties

Compound NameN-[[2,3-dimethyl-1-[(3-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline;hydrochloride
PubChem CID67142494
Molecular FormulaC24H25ClFN3
Molecular Weight409.94 g/mol
Exact Mass409.17
IUPAC NameN-[[2,3-dimethyl-1-[(3-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline;hydrochloride
SMILESCc1cccc(Cn2c(C)c(C)c3ccnc(CNc4ccc(F)cc4)c32)c1.Cl
InChIInChI=1S/C24H24FN3.ClH/c1-16-5-4-6-19(13-16)15-28-18(3)17(2)22-11-12-26-23(24(22)28)14-27-21-9-7-20(25)8-10-21;/h4-13,27H,14-15H2,1-3H3;1H
InChIKeyVMNIWWGTNPGABR-UHFFFAOYSA-N
XLogP6.18
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2,3-dimethyl-1-[(3-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline;hydrochloride?
The IUPAC name of N-[[2,3-dimethyl-1-[(3-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline;hydrochloride (CID 67142494) is N-[[2,3-dimethyl-1-[(3-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline;hydrochloride.
What is the SMILES notation for N-[[2,3-dimethyl-1-[(3-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline;hydrochloride?
The canonical SMILES for N-[[2,3-dimethyl-1-[(3-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline;hydrochloride is Cc1cccc(Cn2c(C)c(C)c3ccnc(CNc4ccc(F)cc4)c32)c1.Cl.
What is the InChIKey of N-[[2,3-dimethyl-1-[(3-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline;hydrochloride?
The InChIKey is VMNIWWGTNPGABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3.ClH/c1-16-5-4-6-19(13-16)15-28-18(3)17(2)22-11-12-26-23(24(22)28)14-27-21-9-7-20(25)8-10-21;/h4-13,27H,14-15H2,1-3H3;1H.
What are the key properties of N-[[2,3-dimethyl-1-[(3-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline;hydrochloride?
N-[[2,3-dimethyl-1-[(3-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline;hydrochloride has a molecular weight of 409.94 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,3-dimethyl-1-[(3-methylphenyl)methyl]pyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline;hydrochloride is sourced from PubChem (CID 67142494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).