4-[2-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1H-indol-5-yl]-3-methylbenzonitrile

C27H25F2N3O — CID 123284616

IUPAC4-[2-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1H-indol-5-yl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc2[nH]c(-c3c(F)cc(OCCCN(C)C)cc3F)cc2c1
InChIInChI=1S/C27H25F2N3O/c1-17-11-18(16-30)5-7-22(17)19-6-8-25-20(12-19)13-26(31-25)27-23(28)14-21(15-24(27)29)33-10-4-9-32(2)3/h5-8,11-15,31H,4,9-10H2,1-3H3
InChIKeyVTCBZAQMPDOPQF-UHFFFAOYSA-N
MW445.51 g/mol
LogP6.29
Rot. Bonds7

About 4-[2-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1H-indol-5-yl]-3-methylbenzonitrile

4-[2-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1H-indol-5-yl]-3-methylbenzonitrile (PubChem CID 123284616) has the molecular formula C27H25F2N3O and a molecular weight of 445.51 g/mol. Its IUPAC name is 4-[2-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1H-indol-5-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1H-indol-5-yl]-3-methylbenzonitrile
PubChem CID123284616
Molecular FormulaC27H25F2N3O
Molecular Weight445.51 g/mol
Exact Mass445.20
IUPAC Name4-[2-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1H-indol-5-yl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc2[nH]c(-c3c(F)cc(OCCCN(C)C)cc3F)cc2c1
InChIInChI=1S/C27H25F2N3O/c1-17-11-18(16-30)5-7-22(17)19-6-8-25-20(12-19)13-26(31-25)27-23(28)14-21(15-24(27)29)33-10-4-9-32(2)3/h5-8,11-15,31H,4,9-10H2,1-3H3
InChIKeyVTCBZAQMPDOPQF-UHFFFAOYSA-N
XLogP6.29
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile
CID 58200457
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
2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene
CID 118260681
1-[4-[2-(2,6-difluorophenyl)-1H-indol-5-yl]-3-methoxyphenyl]ethanone
CID 58200474
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
3-[3-[3-(dimethylamino)propoxy]phenyl]-1H-indazole-5-carbonitrile;triphenylphosphane
CID 160843518
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
2-(2-chloro-6-fluorophenyl)-5-(6-ethyl-4-methyl-3-pyridinyl)-1H-indole
CID 58200668

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1H-indol-5-yl]-3-methylbenzonitrile?
The IUPAC name of 4-[2-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1H-indol-5-yl]-3-methylbenzonitrile (CID 123284616) is 4-[2-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1H-indol-5-yl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[2-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1H-indol-5-yl]-3-methylbenzonitrile?
The canonical SMILES for 4-[2-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1H-indol-5-yl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1ccc2[nH]c(-c3c(F)cc(OCCCN(C)C)cc3F)cc2c1.
What is the InChIKey of 4-[2-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1H-indol-5-yl]-3-methylbenzonitrile?
The InChIKey is VTCBZAQMPDOPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O/c1-17-11-18(16-30)5-7-22(17)19-6-8-25-20(12-19)13-26(31-25)27-23(28)14-21(15-24(27)29)33-10-4-9-32(2)3/h5-8,11-15,31H,4,9-10H2,1-3H3.
What are the key properties of 4-[2-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1H-indol-5-yl]-3-methylbenzonitrile?
4-[2-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1H-indol-5-yl]-3-methylbenzonitrile has a molecular weight of 445.51 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1H-indol-5-yl]-3-methylbenzonitrile is sourced from PubChem (CID 123284616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).