2-[2-(azidomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzonitrile

C22H14ClF2N5 — CID 156855765

IUPAC2-[2-(azidomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzonitrile
SMILESN#Cc1cccc(F)c1-c1c(Cl)c(F)cc2c1CC(CN=[N+]=[N-])(c1ccccc1)N2
InChIInChI=1S/C22H14ClF2N5/c23-21-17(25)9-18-15(20(21)19-13(11-26)5-4-8-16(19)24)10-22(29-18,12-28-30-27)14-6-2-1-3-7-14/h1-9,29H,10,12H2
InChIKeyFIASOCBWNCHCKP-UHFFFAOYSA-N
MW421.84 g/mol
LogP6.33
Rot. Bonds4

About 2-[2-(azidomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzonitrile

2-[2-(azidomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzonitrile (PubChem CID 156855765) has the molecular formula C22H14ClF2N5 and a molecular weight of 421.84 g/mol. Its IUPAC name is 2-[2-(azidomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-(azidomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzonitrile
PubChem CID156855765
Molecular FormulaC22H14ClF2N5
Molecular Weight421.84 g/mol
Exact Mass421.09
IUPAC Name2-[2-(azidomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzonitrile
SMILESN#Cc1cccc(F)c1-c1c(Cl)c(F)cc2c1CC(CN=[N+]=[N-])(c1ccccc1)N2
InChIInChI=1S/C22H14ClF2N5/c23-21-17(25)9-18-15(20(21)19-13(11-26)5-4-8-16(19)24)10-22(29-18,12-28-30-27)14-6-2-1-3-7-14/h1-9,29H,10,12H2
InChIKeyFIASOCBWNCHCKP-UHFFFAOYSA-N
XLogP6.33
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.84
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzaldehyde;methanamine
CID 156855779
2-[2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzamide
CID 156855739
(4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-2-yl)methanamine
CID 156855920
tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860407
2-[3-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethenamine
CID 156855994
3-fluoro-2-phenylbenzonitrile
CID 46314737
2-(3,5-dichlorophenyl)-3-fluorobenzonitrile
CID 134623799
3-fluoro-2-(2-phenylmethoxyphenyl)benzonitrile
CID 169493439
3-fluoro-2-(1H-indol-4-yl)benzonitrile
CID 150927923
3-fluoro-2-(2-fluoro-5-iodophenyl)benzonitrile
CID 58349892
3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzonitrile
CID 135133126
6-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
CID 166250761

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azidomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzonitrile?
The IUPAC name of 2-[2-(azidomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzonitrile (CID 156855765) is 2-[2-(azidomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 2-[2-(azidomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzonitrile?
The canonical SMILES for 2-[2-(azidomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzonitrile is N#Cc1cccc(F)c1-c1c(Cl)c(F)cc2c1CC(CN=[N+]=[N-])(c1ccccc1)N2.
What is the InChIKey of 2-[2-(azidomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzonitrile?
The InChIKey is FIASOCBWNCHCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2N5/c23-21-17(25)9-18-15(20(21)19-13(11-26)5-4-8-16(19)24)10-22(29-18,12-28-30-27)14-6-2-1-3-7-14/h1-9,29H,10,12H2.
What are the key properties of 2-[2-(azidomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzonitrile?
2-[2-(azidomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzonitrile has a molecular weight of 421.84 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azidomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 156855765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).