2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile

C25H24Cl2N2O2 — CID 146950862

IUPAC2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile
SMILESCc1cc(C#N)cc2c1cc(Cc1c(Cl)ccc(C(=O)CC3CCOCC3)c1Cl)n2C
InChIInChI=1S/C25H24Cl2N2O2/c1-15-9-17(14-28)10-23-20(15)12-18(29(23)2)13-21-22(26)4-3-19(25(21)27)24(30)11-16-5-7-31-8-6-16/h3-4,9-10,12,16H,5-8,11,13H2,1-2H3
InChIKeyAIRWLRNOHZSALP-UHFFFAOYSA-N
MW455.39 g/mol
LogP6.26
Rot. Bonds5

About 2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile

2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile (PubChem CID 146950862) has the molecular formula C25H24Cl2N2O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is 2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile.

Molecular Properties

Compound Name2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile
PubChem CID146950862
Molecular FormulaC25H24Cl2N2O2
Molecular Weight455.39 g/mol
Exact Mass454.12
IUPAC Name2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile
SMILESCc1cc(C#N)cc2c1cc(Cc1c(Cl)ccc(C(=O)CC3CCOCC3)c1Cl)n2C
InChIInChI=1S/C25H24Cl2N2O2/c1-15-9-17(14-28)10-23-20(15)12-18(29(23)2)13-21-22(26)4-3-19(25(21)27)24(30)11-16-5-7-31-8-6-16/h3-4,9-10,12,16H,5-8,11,13H2,1-2H3
InChIKeyAIRWLRNOHZSALP-UHFFFAOYSA-N
XLogP6.26
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,6-dichloro-3-cyclopentyloxyphenyl)methyl]-1,4-dimethylindole-6-carbonitrile
CID 145203561
2-[[2,6-dichloro-3-(morpholine-4-carbonyl)phenyl]methyl]-1,4-dimethylindole-6-carbaldehyde
CID 146493931
methyl 2-[1-[1-[2,4-dichloro-3-[(5-cyano-1,4-dimethylindol-2-yl)methyl]phenyl]ethenyl]piperidin-4-yl]acetate
CID 145206598
2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid
CID 146494487
2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile
CID 159126625
1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone
CID 161446437
1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid
CID 146494076
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone
CID 162613850
3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one
CID 158667689
1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone
CID 158087129
methyl 2-[1-[4-[(6-amino-1,4-dimethylindol-2-yl)methyl]-3,5-dichloropyridine-2-carbonyl]piperidin-4-yl]acetate
CID 145203500
[2,4-dichloro-3-[(5-ethynyl-1-methylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 162228980

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile?
The IUPAC name of 2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile (CID 146950862) is 2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile.
What is the SMILES notation for 2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile?
The canonical SMILES for 2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile is Cc1cc(C#N)cc2c1cc(Cc1c(Cl)ccc(C(=O)CC3CCOCC3)c1Cl)n2C.
What is the InChIKey of 2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile?
The InChIKey is AIRWLRNOHZSALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O2/c1-15-9-17(14-28)10-23-20(15)12-18(29(23)2)13-21-22(26)4-3-19(25(21)27)24(30)11-16-5-7-31-8-6-16/h3-4,9-10,12,16H,5-8,11,13H2,1-2H3.
What are the key properties of 2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile?
2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile has a molecular weight of 455.39 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile is sourced from PubChem (CID 146950862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).