2-chloro-5,7-dimethyl-1-[(4-methylphenyl)methyl]indole-3-carbonitrile

C19H17ClN2 — CID 82269060

IUPAC2-chloro-5,7-dimethyl-1-[(4-methylphenyl)methyl]indole-3-carbonitrile
SMILESCc1ccc(Cn2c(Cl)c(C#N)c3cc(C)cc(C)c32)cc1
InChIInChI=1S/C19H17ClN2/c1-12-4-6-15(7-5-12)11-22-18-14(3)8-13(2)9-16(18)17(10-21)19(22)20/h4-9H,11H2,1-3H3
InChIKeyLZBJRJSAEOMNHO-UHFFFAOYSA-N
MW308.81 g/mol
LogP5.14
Rot. Bonds2

About 2-chloro-5,7-dimethyl-1-[(4-methylphenyl)methyl]indole-3-carbonitrile

2-chloro-5,7-dimethyl-1-[(4-methylphenyl)methyl]indole-3-carbonitrile (PubChem CID 82269060) has the molecular formula C19H17ClN2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 2-chloro-5,7-dimethyl-1-[(4-methylphenyl)methyl]indole-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-5,7-dimethyl-1-[(4-methylphenyl)methyl]indole-3-carbonitrile
PubChem CID82269060
Molecular FormulaC19H17ClN2
Molecular Weight308.81 g/mol
Exact Mass308.11
IUPAC Name2-chloro-5,7-dimethyl-1-[(4-methylphenyl)methyl]indole-3-carbonitrile
SMILESCc1ccc(Cn2c(Cl)c(C#N)c3cc(C)cc(C)c32)cc1
InChIInChI=1S/C19H17ClN2/c1-12-4-6-15(7-5-12)11-22-18-14(3)8-13(2)9-16(18)17(10-21)19(22)20/h4-9H,11H2,1-3H3
InChIKeyLZBJRJSAEOMNHO-UHFFFAOYSA-N
XLogP5.14
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.81
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-[(4-fluorophenyl)methyl]-5-methylindole-3-carbonitrile
CID 82268508
4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile
CID 39768352
2-chloro-1-[(3-fluorophenyl)methyl]-7-methylindole-3-carbonitrile
CID 82268701
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 84616508
2-chloro-7-methyl-1-propylindole-3-carbonitrile
CID 82268652
2-chloro-4,6-dimethyl-1-(2-methylpropyl)indole-3-carbonitrile
CID 82269156
2-chloro-5-fluoro-1-[(3-methylphenyl)methyl]indole-3-carbonitrile
CID 82268820
4,5-dimethyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 82119679
9-[[4-[(3,6-dimethylcarbazol-9-yl)methyl]phenyl]methyl]-3,6-dimethylcarbazole
CID 58883537
2-chloro-7-fluoro-1-[(2-methylphenyl)methyl]indole-3-carbonitrile
CID 82269302
2-chloro-6,7-dimethyl-1-propylindole-3-carbonitrile
CID 82268977
2-chloro-5-ethyl-1-propylindole-3-carbonitrile
CID 82268545

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,7-dimethyl-1-[(4-methylphenyl)methyl]indole-3-carbonitrile?
The IUPAC name of 2-chloro-5,7-dimethyl-1-[(4-methylphenyl)methyl]indole-3-carbonitrile (CID 82269060) is 2-chloro-5,7-dimethyl-1-[(4-methylphenyl)methyl]indole-3-carbonitrile.
What is the SMILES notation for 2-chloro-5,7-dimethyl-1-[(4-methylphenyl)methyl]indole-3-carbonitrile?
The canonical SMILES for 2-chloro-5,7-dimethyl-1-[(4-methylphenyl)methyl]indole-3-carbonitrile is Cc1ccc(Cn2c(Cl)c(C#N)c3cc(C)cc(C)c32)cc1.
What is the InChIKey of 2-chloro-5,7-dimethyl-1-[(4-methylphenyl)methyl]indole-3-carbonitrile?
The InChIKey is LZBJRJSAEOMNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2/c1-12-4-6-15(7-5-12)11-22-18-14(3)8-13(2)9-16(18)17(10-21)19(22)20/h4-9H,11H2,1-3H3.
What are the key properties of 2-chloro-5,7-dimethyl-1-[(4-methylphenyl)methyl]indole-3-carbonitrile?
2-chloro-5,7-dimethyl-1-[(4-methylphenyl)methyl]indole-3-carbonitrile has a molecular weight of 308.81 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,7-dimethyl-1-[(4-methylphenyl)methyl]indole-3-carbonitrile is sourced from PubChem (CID 82269060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).