4-[2-(2-chloro-4-methoxyphenyl)-1H-indol-5-yl]-3-methylbenzonitrile

C23H17ClN2O — CID 58200706

IUPAC4-[2-(2-chloro-4-methoxyphenyl)-1H-indol-5-yl]-3-methylbenzonitrile
SMILESCOc1ccc(-c2cc3cc(-c4ccc(C#N)cc4C)ccc3[nH]2)c(Cl)c1
InChIInChI=1S/C23H17ClN2O/c1-14-9-15(13-25)3-6-19(14)16-4-8-22-17(10-16)11-23(26-22)20-7-5-18(27-2)12-21(20)24/h3-12,26H,1-2H3
InChIKeyVVMBBMCJGCOHIC-UHFFFAOYSA-N
MW372.86 g/mol
LogP6.34
Rot. Bonds3

About 4-[2-(2-chloro-4-methoxyphenyl)-1H-indol-5-yl]-3-methylbenzonitrile

4-[2-(2-chloro-4-methoxyphenyl)-1H-indol-5-yl]-3-methylbenzonitrile (PubChem CID 58200706) has the molecular formula C23H17ClN2O and a molecular weight of 372.86 g/mol. Its IUPAC name is 4-[2-(2-chloro-4-methoxyphenyl)-1H-indol-5-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-(2-chloro-4-methoxyphenyl)-1H-indol-5-yl]-3-methylbenzonitrile
PubChem CID58200706
Molecular FormulaC23H17ClN2O
Molecular Weight372.86 g/mol
Exact Mass372.10
IUPAC Name4-[2-(2-chloro-4-methoxyphenyl)-1H-indol-5-yl]-3-methylbenzonitrile
SMILESCOc1ccc(-c2cc3cc(-c4ccc(C#N)cc4C)ccc3[nH]2)c(Cl)c1
InChIInChI=1S/C23H17ClN2O/c1-14-9-15(13-25)3-6-19(14)16-4-8-22-17(10-16)11-23(26-22)20-7-5-18(27-2)12-21(20)24/h3-12,26H,1-2H3
InChIKeyVVMBBMCJGCOHIC-UHFFFAOYSA-N
XLogP6.34
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.86
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[2-(4-methylthiophen-3-yl)-1H-indol-5-yl]benzonitrile
CID 58200691
4-[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile
CID 58200457
3-chloro-4-(1H-indol-2-yl)benzonitrile
CID 54373551
4-[2-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1H-indol-5-yl]-3-methylbenzonitrile
CID 123284616
4-chloro-3-(4-methoxyphenyl)benzonitrile
CID 172914949
2-(2-methylphenyl)-1H-indole-5-carbonitrile
CID 156814212
3-chloro-4-[(2-phenyl-1H-indol-5-yl)oxy]benzonitrile
CID 10831330
4-[2-(2,6-difluoro-4-hydroxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-(2,6-difluoro-4-methoxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile
CID 159033475
2-(2,4-dichlorophenyl)-5-methyl-1H-indole
CID 131886780
7-methoxy-9H-carbazole-2-carbonitrile
CID 10775390
2-(2-bromophenyl)-5-methoxy-1H-indole
CID 131887178
2-chloro-4-(4-methoxy-2-methylphenyl)benzoic acid
CID 53226266

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-4-methoxyphenyl)-1H-indol-5-yl]-3-methylbenzonitrile?
The IUPAC name of 4-[2-(2-chloro-4-methoxyphenyl)-1H-indol-5-yl]-3-methylbenzonitrile (CID 58200706) is 4-[2-(2-chloro-4-methoxyphenyl)-1H-indol-5-yl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[2-(2-chloro-4-methoxyphenyl)-1H-indol-5-yl]-3-methylbenzonitrile?
The canonical SMILES for 4-[2-(2-chloro-4-methoxyphenyl)-1H-indol-5-yl]-3-methylbenzonitrile is COc1ccc(-c2cc3cc(-c4ccc(C#N)cc4C)ccc3[nH]2)c(Cl)c1.
What is the InChIKey of 4-[2-(2-chloro-4-methoxyphenyl)-1H-indol-5-yl]-3-methylbenzonitrile?
The InChIKey is VVMBBMCJGCOHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O/c1-14-9-15(13-25)3-6-19(14)16-4-8-22-17(10-16)11-23(26-22)20-7-5-18(27-2)12-21(20)24/h3-12,26H,1-2H3.
What are the key properties of 4-[2-(2-chloro-4-methoxyphenyl)-1H-indol-5-yl]-3-methylbenzonitrile?
4-[2-(2-chloro-4-methoxyphenyl)-1H-indol-5-yl]-3-methylbenzonitrile has a molecular weight of 372.86 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-4-methoxyphenyl)-1H-indol-5-yl]-3-methylbenzonitrile is sourced from PubChem (CID 58200706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).