1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine

C24H27FN6 — CID 23283184

IUPAC1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine
SMILESCN(CCc1c[nH]c2ccc(-n3cnnc3)cc12)C1CCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C24H27FN6/c1-29(22-9-11-30(15-22)14-18-2-4-20(25)5-3-18)10-8-19-13-26-24-7-6-21(12-23(19)24)31-16-27-28-17-31/h2-7,12-13,16-17,22,26H,8-11,14-15H2,1H3
InChIKeyXKEUOFDOXVBKKU-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.64
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine

1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine (PubChem CID 23283184) has the molecular formula C24H27FN6 and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine
PubChem CID23283184
Molecular FormulaC24H27FN6
Molecular Weight418.52 g/mol
Exact Mass418.23
IUPAC Name1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine
SMILESCN(CCc1c[nH]c2ccc(-n3cnnc3)cc12)C1CCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C24H27FN6/c1-29(22-9-11-30(15-22)14-18-2-4-20(25)5-3-18)10-8-19-13-26-24-7-6-21(12-23(19)24)31-16-27-28-17-31/h2-7,12-13,16-17,22,26H,8-11,14-15H2,1H3
InChIKeyXKEUOFDOXVBKKU-UHFFFAOYSA-N
XLogP3.64
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine (CID 23283184) is 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine is CN(CCc1c[nH]c2ccc(-n3cnnc3)cc12)C1CCN(Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine?
The InChIKey is XKEUOFDOXVBKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6/c1-29(22-9-11-30(15-22)14-18-2-4-20(25)5-3-18)10-8-19-13-26-24-7-6-21(12-23(19)24)31-16-27-28-17-31/h2-7,12-13,16-17,22,26H,8-11,14-15H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine?
1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine has a molecular weight of 418.52 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 23283184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).