5-[[4-(5-azidopentyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzonitrile

C20H17F2N5O — CID 174253466

IUPAC5-[[4-(5-azidopentyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzonitrile
SMILESN#Cc1cc(Oc2c(F)cc3[nH]ccc3c2CCCCCN=[N+]=[N-])ccc1F
InChIInChI=1S/C20H17F2N5O/c21-17-6-5-14(10-13(17)12-23)28-20-16(4-2-1-3-8-26-27-24)15-7-9-25-19(15)11-18(20)22/h5-7,9-11,25H,1-4,8H2
InChIKeyMZMHEQUWNFAHSB-UHFFFAOYSA-N
MW381.39 g/mol
LogP6.13
Rot. Bonds8

About 5-[[4-(5-azidopentyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzonitrile

5-[[4-(5-azidopentyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzonitrile (PubChem CID 174253466) has the molecular formula C20H17F2N5O and a molecular weight of 381.39 g/mol. Its IUPAC name is 5-[[4-(5-azidopentyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[4-(5-azidopentyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzonitrile
PubChem CID174253466
Molecular FormulaC20H17F2N5O
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name5-[[4-(5-azidopentyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzonitrile
SMILESN#Cc1cc(Oc2c(F)cc3[nH]ccc3c2CCCCCN=[N+]=[N-])ccc1F
InChIInChI=1S/C20H17F2N5O/c21-17-6-5-14(10-13(17)12-23)28-20-16(4-2-1-3-8-26-27-24)15-7-9-25-19(15)11-18(20)22/h5-7,9-11,25H,1-4,8H2
InChIKeyMZMHEQUWNFAHSB-UHFFFAOYSA-N
XLogP6.13
TPSA97.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-fluoro-5-[[6-fluoro-4-(2-hydroxyethyl)-1H-indol-5-yl]oxy]benzonitrile
CID 171078652
2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile
CID 171078040
5-[[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzonitrile
CID 167505412
5-[[4-(azidomethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide
CID 171076713
2-fluoro-5-[(4,6,7-trifluoro-1H-indol-5-yl)oxy]benzonitrile
CID 167505529
tert-butyl 3-[3-[5-(3-cyano-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]prop-2-ynoxy]propanoate
CID 171079141
5-(3-bromo-4-fluorophenoxy)-6-fluoro-4-methyl-1H-indole
CID 167505847
4-[(5-chloro-2-pyridinyl)methyl]-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole
CID 176852395
1-[2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]phenyl]ethanone
CID 171078931
methyl 2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]benzoate
CID 167504860
5-[[4-(2,2-difluoroethyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide
CID 167504472
2-fluoro-5-(1H-indol-4-yl)benzonitrile
CID 22561837

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(5-azidopentyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzonitrile?
The IUPAC name of 5-[[4-(5-azidopentyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzonitrile (CID 174253466) is 5-[[4-(5-azidopentyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[4-(5-azidopentyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[4-(5-azidopentyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzonitrile is N#Cc1cc(Oc2c(F)cc3[nH]ccc3c2CCCCCN=[N+]=[N-])ccc1F.
What is the InChIKey of 5-[[4-(5-azidopentyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzonitrile?
The InChIKey is MZMHEQUWNFAHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O/c21-17-6-5-14(10-13(17)12-23)28-20-16(4-2-1-3-8-26-27-24)15-7-9-25-19(15)11-18(20)22/h5-7,9-11,25H,1-4,8H2.
What are the key properties of 5-[[4-(5-azidopentyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzonitrile?
5-[[4-(5-azidopentyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzonitrile has a molecular weight of 381.39 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(5-azidopentyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzonitrile is sourced from PubChem (CID 174253466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).