(2S)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide

C17H20FN5O — CID 95469025

IUPAC(2S)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCCc1[nH]c2c(CNC(=O)[C@H](C)n3cncn3)cc(F)cc2c1C
InChIInChI=1S/C17H20FN5O/c1-4-15-10(2)14-6-13(18)5-12(16(14)22-15)7-20-17(24)11(3)23-9-19-8-21-23/h5-6,8-9,11,22H,4,7H2,1-3H3,(H,20,24)/t11-/m0/s1
InChIKeyGEAIUVLTZRWRRK-NSHDSACASA-N
MW329.38 g/mol
LogP2.65
Rot. Bonds5

About (2S)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide

(2S)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 95469025) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is (2S)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID95469025
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name(2S)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCCc1[nH]c2c(CNC(=O)[C@H](C)n3cncn3)cc(F)cc2c1C
InChIInChI=1S/C17H20FN5O/c1-4-15-10(2)14-6-13(18)5-12(16(14)22-15)7-20-17(24)11(3)23-9-19-8-21-23/h5-6,8-9,11,22H,4,7H2,1-3H3,(H,20,24)/t11-/m0/s1
InChIKeyGEAIUVLTZRWRRK-NSHDSACASA-N
XLogP2.65
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 95469025) is (2S)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide is CCc1[nH]c2c(CNC(=O)[C@H](C)n3cncn3)cc(F)cc2c1C.
What is the InChIKey of (2S)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is GEAIUVLTZRWRRK-NSHDSACASA-N. The full InChI is InChI=1S/C17H20FN5O/c1-4-15-10(2)14-6-13(18)5-12(16(14)22-15)7-20-17(24)11(3)23-9-19-8-21-23/h5-6,8-9,11,22H,4,7H2,1-3H3,(H,20,24)/t11-/m0/s1.
What are the key properties of (2S)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 329.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 95469025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).