1-[(2S)-2-azidopropyl]-5-fluoro-3-methylindole

C12H13FN4 — CID 54338968

IUPAC1-[(2S)-2-azidopropyl]-5-fluoro-3-methylindole
SMILESCc1cn(C[C@H](C)N=[N+]=[N-])c2ccc(F)cc12
InChIInChI=1S/C12H13FN4/c1-8-6-17(7-9(2)15-16-14)12-4-3-10(13)5-11(8)12/h3-6,9H,7H2,1-2H3/t9-/m0/s1
InChIKeyTXOMPTMHSIZWQY-VIFPVBQESA-N
MW232.26 g/mol
LogP3.79
Rot. Bonds3

About 1-[(2S)-2-azidopropyl]-5-fluoro-3-methylindole

1-[(2S)-2-azidopropyl]-5-fluoro-3-methylindole (PubChem CID 54338968) has the molecular formula C12H13FN4 and a molecular weight of 232.26 g/mol. Its IUPAC name is 1-[(2S)-2-azidopropyl]-5-fluoro-3-methylindole.

Molecular Properties

Compound Name1-[(2S)-2-azidopropyl]-5-fluoro-3-methylindole
PubChem CID54338968
Molecular FormulaC12H13FN4
Molecular Weight232.26 g/mol
Exact Mass232.11
IUPAC Name1-[(2S)-2-azidopropyl]-5-fluoro-3-methylindole
SMILESCc1cn(C[C@H](C)N=[N+]=[N-])c2ccc(F)cc12
InChIInChI=1S/C12H13FN4/c1-8-6-17(7-9(2)15-16-14)12-4-3-10(13)5-11(8)12/h3-6,9H,7H2,1-2H3/t9-/m0/s1
InChIKeyTXOMPTMHSIZWQY-VIFPVBQESA-N
XLogP3.79
TPSA53.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 53.79
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

2-(5-fluoro-3-methylindol-1-yl)acetaldehyde
CID 83829697
1-[(2R)-2-azidopropyl]-5,6-difluoroindole
CID 10657439
1-(3-ethyl-5-fluoroindol-1-yl)propan-2-amine
CID 22363310
2-(2-azidopropyl)-5-fluoro-3-methyl-1H-indole
CID 150403505
5-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylindole
CID 142538843
5-fluoro-1-(2-methylpentyl)indole-3-sulfonyl chloride
CID 82695785
5-chloro-1-ethyl-3-methylindole
CID 23383492
3-ethyl-5-fluoro-1-propan-2-ylindole
CID 155279245
1-[1-(2,2-difluoroethyl)-5-fluoroindol-3-yl]ethanone
CID 118447216
2-(1-ethyl-5-fluoroindol-3-yl)propan-1-amine
CID 117121063
2-(5-fluoro-1-propan-2-ylindol-3-yl)propan-1-ol
CID 117121050
1-ethyl-5-fluoro-3-(propan-2-ylsulfonylmethyl)indole
CID 117175519

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-azidopropyl]-5-fluoro-3-methylindole?
The IUPAC name of 1-[(2S)-2-azidopropyl]-5-fluoro-3-methylindole (CID 54338968) is 1-[(2S)-2-azidopropyl]-5-fluoro-3-methylindole.
What is the SMILES notation for 1-[(2S)-2-azidopropyl]-5-fluoro-3-methylindole?
The canonical SMILES for 1-[(2S)-2-azidopropyl]-5-fluoro-3-methylindole is Cc1cn(C[C@H](C)N=[N+]=[N-])c2ccc(F)cc12.
What is the InChIKey of 1-[(2S)-2-azidopropyl]-5-fluoro-3-methylindole?
The InChIKey is TXOMPTMHSIZWQY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13FN4/c1-8-6-17(7-9(2)15-16-14)12-4-3-10(13)5-11(8)12/h3-6,9H,7H2,1-2H3/t9-/m0/s1.
What are the key properties of 1-[(2S)-2-azidopropyl]-5-fluoro-3-methylindole?
1-[(2S)-2-azidopropyl]-5-fluoro-3-methylindole has a molecular weight of 232.26 g/mol, XLogP of 3.79, 3 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-3-methylindole is sourced from PubChem (CID 54338968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).