2-chloro-7-fluoro-1-[(2-methylphenyl)methyl]indole-3-carbonitrile

C17H12ClFN2 — CID 82269302

IUPAC2-chloro-7-fluoro-1-[(2-methylphenyl)methyl]indole-3-carbonitrile
SMILESCc1ccccc1Cn1c(Cl)c(C#N)c2cccc(F)c21
InChIInChI=1S/C17H12ClFN2/c1-11-5-2-3-6-12(11)10-21-16-13(7-4-8-15(16)19)14(9-20)17(21)18/h2-8H,10H2,1H3
InChIKeyUBAGZEXFYWXAQS-UHFFFAOYSA-N
MW298.75 g/mol
LogP4.66
Rot. Bonds2

About 2-chloro-7-fluoro-1-[(2-methylphenyl)methyl]indole-3-carbonitrile

2-chloro-7-fluoro-1-[(2-methylphenyl)methyl]indole-3-carbonitrile (PubChem CID 82269302) has the molecular formula C17H12ClFN2 and a molecular weight of 298.75 g/mol. Its IUPAC name is 2-chloro-7-fluoro-1-[(2-methylphenyl)methyl]indole-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-7-fluoro-1-[(2-methylphenyl)methyl]indole-3-carbonitrile
PubChem CID82269302
Molecular FormulaC17H12ClFN2
Molecular Weight298.75 g/mol
Exact Mass298.07
IUPAC Name2-chloro-7-fluoro-1-[(2-methylphenyl)methyl]indole-3-carbonitrile
SMILESCc1ccccc1Cn1c(Cl)c(C#N)c2cccc(F)c21
InChIInChI=1S/C17H12ClFN2/c1-11-5-2-3-6-12(11)10-21-16-13(7-4-8-15(16)19)14(9-20)17(21)18/h2-8H,10H2,1H3
InChIKeyUBAGZEXFYWXAQS-UHFFFAOYSA-N
XLogP4.66
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-[(3-fluorophenyl)methyl]-7-methylindole-3-carbonitrile
CID 82268701
2-chloro-7-methyl-1-propylindole-3-carbonitrile
CID 82268652
1-benzyl-2-chloro-7-fluoroindole-3-carbaldehyde
CID 82269294
2-chloro-5,7-dimethyl-1-[(4-methylphenyl)methyl]indole-3-carbonitrile
CID 82269060
[2-chloro-7-fluoro-1-[(4-methylphenyl)methyl]indol-3-yl]methanol
CID 82269307
1-[(2-fluorophenyl)methyl]-4,5-dimethyl-2-oxopyridine-3-carbonitrile
CID 82120457
2-chloro-6,7-dimethyl-1-propylindole-3-carbonitrile
CID 82268977
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[(2-methylphenyl)methyl]indole
CID 4133471
2-chloro-5-fluoro-1-[(3-methylphenyl)methyl]indole-3-carbonitrile
CID 82268820
1-[(2-chloro-3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107072805
2-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile
CID 39768209
2-chloro-7-fluoro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde
CID 82269315

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-fluoro-1-[(2-methylphenyl)methyl]indole-3-carbonitrile?
The IUPAC name of 2-chloro-7-fluoro-1-[(2-methylphenyl)methyl]indole-3-carbonitrile (CID 82269302) is 2-chloro-7-fluoro-1-[(2-methylphenyl)methyl]indole-3-carbonitrile.
What is the SMILES notation for 2-chloro-7-fluoro-1-[(2-methylphenyl)methyl]indole-3-carbonitrile?
The canonical SMILES for 2-chloro-7-fluoro-1-[(2-methylphenyl)methyl]indole-3-carbonitrile is Cc1ccccc1Cn1c(Cl)c(C#N)c2cccc(F)c21.
What is the InChIKey of 2-chloro-7-fluoro-1-[(2-methylphenyl)methyl]indole-3-carbonitrile?
The InChIKey is UBAGZEXFYWXAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2/c1-11-5-2-3-6-12(11)10-21-16-13(7-4-8-15(16)19)14(9-20)17(21)18/h2-8H,10H2,1H3.
What are the key properties of 2-chloro-7-fluoro-1-[(2-methylphenyl)methyl]indole-3-carbonitrile?
2-chloro-7-fluoro-1-[(2-methylphenyl)methyl]indole-3-carbonitrile has a molecular weight of 298.75 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-fluoro-1-[(2-methylphenyl)methyl]indole-3-carbonitrile is sourced from PubChem (CID 82269302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).