2-fluoro-3-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-indol-2-yl]benzonitrile

C22H16FN3O — CID 58200428

IUPAC2-fluoro-3-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-indol-2-yl]benzonitrile
SMILESCOc1cc(C)c(-c2ccc3[nH]c(-c4cccc(C#N)c4F)cc3c2)cn1
InChIInChI=1S/C22H16FN3O/c1-13-8-21(27-2)25-12-18(13)14-6-7-19-16(9-14)10-20(26-19)17-5-3-4-15(11-24)22(17)23/h3-10,12,26H,1-2H3
InChIKeyPLONALJYQKKWDU-UHFFFAOYSA-N
MW357.39 g/mol
LogP5.22
Rot. Bonds3

About 2-fluoro-3-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-indol-2-yl]benzonitrile

2-fluoro-3-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-indol-2-yl]benzonitrile (PubChem CID 58200428) has the molecular formula C22H16FN3O and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-fluoro-3-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-indol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-indol-2-yl]benzonitrile
PubChem CID58200428
Molecular FormulaC22H16FN3O
Molecular Weight357.39 g/mol
Exact Mass357.13
IUPAC Name2-fluoro-3-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-indol-2-yl]benzonitrile
SMILESCOc1cc(C)c(-c2ccc3[nH]c(-c4cccc(C#N)c4F)cc3c2)cn1
InChIInChI=1S/C22H16FN3O/c1-13-8-21(27-2)25-12-18(13)14-6-7-19-16(9-14)10-20(26-19)17-5-3-4-15(11-24)22(17)23/h3-10,12,26H,1-2H3
InChIKeyPLONALJYQKKWDU-UHFFFAOYSA-N
XLogP5.22
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.39
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-indol-2-yl]benzonitrile?
The IUPAC name of 2-fluoro-3-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-indol-2-yl]benzonitrile (CID 58200428) is 2-fluoro-3-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-indol-2-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-indol-2-yl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-indol-2-yl]benzonitrile is COc1cc(C)c(-c2ccc3[nH]c(-c4cccc(C#N)c4F)cc3c2)cn1.
What is the InChIKey of 2-fluoro-3-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-indol-2-yl]benzonitrile?
The InChIKey is PLONALJYQKKWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O/c1-13-8-21(27-2)25-12-18(13)14-6-7-19-16(9-14)10-20(26-19)17-5-3-4-15(11-24)22(17)23/h3-10,12,26H,1-2H3.
What are the key properties of 2-fluoro-3-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-indol-2-yl]benzonitrile?
2-fluoro-3-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-indol-2-yl]benzonitrile has a molecular weight of 357.39 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-indol-2-yl]benzonitrile is sourced from PubChem (CID 58200428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).