1-benzyl-5-fluoro-3-methyl-2-pyridin-3-ylindole

C21H17FN2 — CID 141375001

IUPAC1-benzyl-5-fluoro-3-methyl-2-pyridin-3-ylindole
SMILESCc1c(-c2cccnc2)n(Cc2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C21H17FN2/c1-15-19-12-18(22)9-10-20(19)24(14-16-6-3-2-4-7-16)21(15)17-8-5-11-23-13-17/h2-13H,14H2,1H3
InChIKeyHWDRTYQQMDEVRS-UHFFFAOYSA-N
MW316.38 g/mol
LogP5.20
Rot. Bonds3

About 1-benzyl-5-fluoro-3-methyl-2-pyridin-3-ylindole

1-benzyl-5-fluoro-3-methyl-2-pyridin-3-ylindole (PubChem CID 141375001) has the molecular formula C21H17FN2 and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-benzyl-5-fluoro-3-methyl-2-pyridin-3-ylindole.

Molecular Properties

Compound Name1-benzyl-5-fluoro-3-methyl-2-pyridin-3-ylindole
PubChem CID141375001
Molecular FormulaC21H17FN2
Molecular Weight316.38 g/mol
Exact Mass316.14
IUPAC Name1-benzyl-5-fluoro-3-methyl-2-pyridin-3-ylindole
SMILESCc1c(-c2cccnc2)n(Cc2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C21H17FN2/c1-15-19-12-18(22)9-10-20(19)24(14-16-6-3-2-4-7-16)21(15)17-8-5-11-23-13-17/h2-13H,14H2,1H3
InChIKeyHWDRTYQQMDEVRS-UHFFFAOYSA-N
XLogP5.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.38
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-fluoro-3-methyl-2-pyridin-3-ylindole?
The IUPAC name of 1-benzyl-5-fluoro-3-methyl-2-pyridin-3-ylindole (CID 141375001) is 1-benzyl-5-fluoro-3-methyl-2-pyridin-3-ylindole.
What is the SMILES notation for 1-benzyl-5-fluoro-3-methyl-2-pyridin-3-ylindole?
The canonical SMILES for 1-benzyl-5-fluoro-3-methyl-2-pyridin-3-ylindole is Cc1c(-c2cccnc2)n(Cc2ccccc2)c2ccc(F)cc12.
What is the InChIKey of 1-benzyl-5-fluoro-3-methyl-2-pyridin-3-ylindole?
The InChIKey is HWDRTYQQMDEVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2/c1-15-19-12-18(22)9-10-20(19)24(14-16-6-3-2-4-7-16)21(15)17-8-5-11-23-13-17/h2-13H,14H2,1H3.
What are the key properties of 1-benzyl-5-fluoro-3-methyl-2-pyridin-3-ylindole?
1-benzyl-5-fluoro-3-methyl-2-pyridin-3-ylindole has a molecular weight of 316.38 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-fluoro-3-methyl-2-pyridin-3-ylindole is sourced from PubChem (CID 141375001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).