1-[(4-cyano-2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)indole-5-carbonitrile

C24H17FN4O2 — CID 118967146

IUPAC1-[(4-cyano-2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)indole-5-carbonitrile
SMILESCOc1ccc(-c2c(CO)n(Cc3ccc(C#N)cc3F)c3ccc(C#N)cc23)cn1
InChIInChI=1S/C24H17FN4O2/c1-31-23-7-5-17(12-28-23)24-19-8-15(10-26)3-6-21(19)29(22(24)14-30)13-18-4-2-16(11-27)9-20(18)25/h2-9,12,30H,13-14H2,1H3
InChIKeyZKIUDYYHVWPNCZ-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.13
Rot. Bonds5

About 1-[(4-cyano-2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)indole-5-carbonitrile

1-[(4-cyano-2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)indole-5-carbonitrile (PubChem CID 118967146) has the molecular formula C24H17FN4O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is 1-[(4-cyano-2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-[(4-cyano-2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)indole-5-carbonitrile
PubChem CID118967146
Molecular FormulaC24H17FN4O2
Molecular Weight412.42 g/mol
Exact Mass412.13
IUPAC Name1-[(4-cyano-2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)indole-5-carbonitrile
SMILESCOc1ccc(-c2c(CO)n(Cc3ccc(C#N)cc3F)c3ccc(C#N)cc23)cn1
InChIInChI=1S/C24H17FN4O2/c1-31-23-7-5-17(12-28-23)24-19-8-15(10-26)3-6-21(19)29(22(24)14-30)13-18-4-2-16(11-27)9-20(18)25/h2-9,12,30H,13-14H2,1H3
InChIKeyZKIUDYYHVWPNCZ-UHFFFAOYSA-N
XLogP4.13
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(2-chlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol
CID 118967091
[1-benzyl-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol;[1-[(3-bromophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol;[1-[(3-fluoro-5-methylphenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol;[1-[(2-fluorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol
CID 159542441
[1-benzyl-3-(6-methoxy-3-pyridinyl)-6-propan-2-yloxyindol-2-yl]methanol
CID 118967156
[1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-methoxyindol-2-yl]methanol
CID 118967097
3-fluoro-4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile
CID 66414300
[1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-methoxyindol-2-yl]methanol;[1-[(2-chlorophenyl)methyl]-5-methoxy-3-(2-methoxypyrimidin-5-yl)indol-2-yl]methanol;[1-[(2-chlorophenyl)methyl]-5-methoxy-3-pyrimidin-5-ylindol-2-yl]methanol;[1-[(2-fluoro-4-methylphenyl)methyl]-5-methoxy-3-(2-methoxypyrimidin-5-yl)indol-2-yl]methanol
CID 161335033
3-fluoro-4-[[2-(2-hydroxyethylamino)benzimidazol-1-yl]methyl]benzonitrile
CID 51295210
3-fluoro-4-[(2-methylindol-1-yl)methyl]benzonitrile
CID 63811278
4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]-3-fluorobenzonitrile
CID 121379551
3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile
CID 168952856
4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-3-fluorobenzonitrile
CID 103612048
3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
CID 71192142

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)indole-5-carbonitrile?
The IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)indole-5-carbonitrile (CID 118967146) is 1-[(4-cyano-2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)indole-5-carbonitrile.
What is the SMILES notation for 1-[(4-cyano-2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)indole-5-carbonitrile?
The canonical SMILES for 1-[(4-cyano-2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)indole-5-carbonitrile is COc1ccc(-c2c(CO)n(Cc3ccc(C#N)cc3F)c3ccc(C#N)cc23)cn1.
What is the InChIKey of 1-[(4-cyano-2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)indole-5-carbonitrile?
The InChIKey is ZKIUDYYHVWPNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2/c1-31-23-7-5-17(12-28-23)24-19-8-15(10-26)3-6-21(19)29(22(24)14-30)13-18-4-2-16(11-27)9-20(18)25/h2-9,12,30H,13-14H2,1H3.
What are the key properties of 1-[(4-cyano-2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)indole-5-carbonitrile?
1-[(4-cyano-2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)indole-5-carbonitrile has a molecular weight of 412.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)indole-5-carbonitrile is sourced from PubChem (CID 118967146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).