4-[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile

C24H18F2N2O2 — CID 58200457

IUPAC4-[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc2[nH]c(-c3c(F)cc(OCCO)cc3F)cc2c1
InChIInChI=1S/C24H18F2N2O2/c1-14-8-15(13-27)2-4-19(14)16-3-5-22-17(9-16)10-23(28-22)24-20(25)11-18(12-21(24)26)30-7-6-29/h2-5,8-12,28-29H,6-7H2,1H3
InChIKeyZMMHDTRFNQNICM-UHFFFAOYSA-N
MW404.42 g/mol
LogP5.33
Rot. Bonds5

About 4-[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile

4-[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile (PubChem CID 58200457) has the molecular formula C24H18F2N2O2 and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile
PubChem CID58200457
Molecular FormulaC24H18F2N2O2
Molecular Weight404.42 g/mol
Exact Mass404.13
IUPAC Name4-[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc2[nH]c(-c3c(F)cc(OCCO)cc3F)cc2c1
InChIInChI=1S/C24H18F2N2O2/c1-14-8-15(13-27)2-4-19(14)16-3-5-22-17(9-16)10-23(28-22)24-20(25)11-18(12-21(24)26)30-7-6-29/h2-5,8-12,28-29H,6-7H2,1H3
InChIKeyZMMHDTRFNQNICM-UHFFFAOYSA-N
XLogP5.33
TPSA69.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1H-indol-5-yl]-3-methylbenzonitrile
CID 123284616
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
4-[2-(2-chloro-4-methoxyphenyl)-1H-indol-5-yl]-3-methylbenzonitrile
CID 58200706
3-methyl-4-[2-(4-methylthiophen-3-yl)-1H-indol-5-yl]benzonitrile
CID 58200691
4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile
CID 118260658
3-[3,5-difluoro-4-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenoxy]propan-1-ol
CID 75203072
4-(4-hydroxyphenyl)-3-methylbenzonitrile
CID 22274632
2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene
CID 118260681
2-(2-methylphenyl)-1H-indole-5-carbonitrile
CID 156814212
2-(2,6-difluorophenyl)-5-(4-methyl-6-piperazin-1-yl-3-pyridinyl)-1H-indole
CID 58200729
6-[5-[2-[3,5-bis(6-cyanonaphthalen-2-yl)-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-3-(6-cyanonaphthalen-2-yl)-2-(2-hydroxyethoxy)phenyl]naphthalene-2-carbonitrile
CID 174196801
4-[4-(2-fluorophenyl)-2-methylphenyl]benzonitrile
CID 118264823

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile?
The IUPAC name of 4-[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile (CID 58200457) is 4-[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile?
The canonical SMILES for 4-[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1ccc2[nH]c(-c3c(F)cc(OCCO)cc3F)cc2c1.
What is the InChIKey of 4-[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile?
The InChIKey is ZMMHDTRFNQNICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O2/c1-14-8-15(13-27)2-4-19(14)16-3-5-22-17(9-16)10-23(28-22)24-20(25)11-18(12-21(24)26)30-7-6-29/h2-5,8-12,28-29H,6-7H2,1H3.
What are the key properties of 4-[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile?
4-[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile has a molecular weight of 404.42 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile is sourced from PubChem (CID 58200457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).