1-[(2S)-2-azidopropyl]-5-fluoro-6-propan-2-ylindole

C14H17FN4 — CID 54453742

IUPAC1-[(2S)-2-azidopropyl]-5-fluoro-6-propan-2-ylindole
SMILESCC(C)c1cc2c(ccn2C[C@H](C)N=[N+]=[N-])cc1F
InChIInChI=1S/C14H17FN4/c1-9(2)12-7-14-11(6-13(12)15)4-5-19(14)8-10(3)17-18-16/h4-7,9-10H,8H2,1-3H3/t10-/m0/s1
InChIKeyWWSSHMFNOSHSAV-JTQLQIEISA-N
MW260.32 g/mol
LogP4.60
Rot. Bonds4

About 1-[(2S)-2-azidopropyl]-5-fluoro-6-propan-2-ylindole

1-[(2S)-2-azidopropyl]-5-fluoro-6-propan-2-ylindole (PubChem CID 54453742) has the molecular formula C14H17FN4 and a molecular weight of 260.32 g/mol. Its IUPAC name is 1-[(2S)-2-azidopropyl]-5-fluoro-6-propan-2-ylindole.

Molecular Properties

Compound Name1-[(2S)-2-azidopropyl]-5-fluoro-6-propan-2-ylindole
PubChem CID54453742
Molecular FormulaC14H17FN4
Molecular Weight260.32 g/mol
Exact Mass260.14
IUPAC Name1-[(2S)-2-azidopropyl]-5-fluoro-6-propan-2-ylindole
SMILESCC(C)c1cc2c(ccn2C[C@H](C)N=[N+]=[N-])cc1F
InChIInChI=1S/C14H17FN4/c1-9(2)12-7-14-11(6-13(12)15)4-5-19(14)8-10(3)17-18-16/h4-7,9-10H,8H2,1-3H3/t10-/m0/s1
InChIKeyWWSSHMFNOSHSAV-JTQLQIEISA-N
XLogP4.60
TPSA53.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-[(2R)-2-azidopropyl]-5,6-difluoroindole
CID 10657439
1-[(2S)-2-azidopropyl]-5-fluoro-3-methylindole
CID 54338968
5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid
CID 171845746
5-fluoro-1-(2-methylpropyl)-6-prop-1-en-2-ylindole
CID 169304667
(2S)-1-(5-fluoroindol-1-yl)propan-2-ol
CID 54045711
(2S)-1-(6-chloroindol-1-yl)propan-2-ol
CID 70160052
1-(6-fluoroindol-1-yl)propan-2-ol
CID 10488020
5-ethenyl-1-ethyl-6-fluoroindole
CID 123821106
1-(2-azidopropyl)-7-tert-butyl-4H-indeno[1,2-b]pyrrole
CID 19036501
[(2S)-1-(5-chloro-6-fluoroindol-1-yl)propan-2-yl] methanesulfonate
CID 10686051
1-(2,2-difluoroethyl)-6-methylindole
CID 116546869
1-[(2R)-2-azidopropyl]-4H-chromeno[4,3-b]pyrrole
CID 22874713

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-azidopropyl]-5-fluoro-6-propan-2-ylindole?
The IUPAC name of 1-[(2S)-2-azidopropyl]-5-fluoro-6-propan-2-ylindole (CID 54453742) is 1-[(2S)-2-azidopropyl]-5-fluoro-6-propan-2-ylindole.
What is the SMILES notation for 1-[(2S)-2-azidopropyl]-5-fluoro-6-propan-2-ylindole?
The canonical SMILES for 1-[(2S)-2-azidopropyl]-5-fluoro-6-propan-2-ylindole is CC(C)c1cc2c(ccn2C[C@H](C)N=[N+]=[N-])cc1F.
What is the InChIKey of 1-[(2S)-2-azidopropyl]-5-fluoro-6-propan-2-ylindole?
The InChIKey is WWSSHMFNOSHSAV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17FN4/c1-9(2)12-7-14-11(6-13(12)15)4-5-19(14)8-10(3)17-18-16/h4-7,9-10H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of 1-[(2S)-2-azidopropyl]-5-fluoro-6-propan-2-ylindole?
1-[(2S)-2-azidopropyl]-5-fluoro-6-propan-2-ylindole has a molecular weight of 260.32 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-azidopropyl]-5-fluoro-6-propan-2-ylindole is sourced from PubChem (CID 54453742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).