methyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate

C20H27FN2O3 — CID 119058037

IUPACmethyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)C
InChIInChI=1S/C20H27FN2O3/c1-14(2)18(20(25)26-3)22-19(24)16-13-23(12-8-4-7-11-21)17-10-6-5-9-15(16)17/h5-6,9-10,13-14,18H,4,7-8,11-12H2,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeyJFXASAFVUQVGEW-SFHVURJKSA-N
MW362.45 g/mol
LogP3.71
Rot. Bonds9

About methyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 119058037) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate
PubChem CID119058037
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Namemethyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)C
InChIInChI=1S/C20H27FN2O3/c1-14(2)18(20(25)26-3)22-19(24)16-13-23(12-8-4-7-11-21)17-10-6-5-9-15(16)17/h5-6,9-10,13-14,18H,4,7-8,11-12H2,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeyJFXASAFVUQVGEW-SFHVURJKSA-N
XLogP3.71
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate (CID 119058037) is methyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is JFXASAFVUQVGEW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27FN2O3/c1-14(2)18(20(25)26-3)22-19(24)16-13-23(12-8-4-7-11-21)17-10-6-5-9-15(16)17/h5-6,9-10,13-14,18H,4,7-8,11-12H2,1-3H3,(H,22,24)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 362.45 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 119058037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).