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

C21H29FN2O3 — CID 155907803

IUPACethyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)C
InChIInChI=1S/C21H29FN2O3/c1-4-27-21(26)19(15(2)3)23-20(25)17-14-24(13-9-5-8-12-22)18-11-7-6-10-16(17)18/h6-7,10-11,14-15,19H,4-5,8-9,12-13H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyWPRKGJGOLPGBMG-IBGZPJMESA-N
MW376.47 g/mol
LogP4.10
Rot. Bonds10

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

ethyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 155907803) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is ethyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate
PubChem CID155907803
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Nameethyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)C
InChIInChI=1S/C21H29FN2O3/c1-4-27-21(26)19(15(2)3)23-20(25)17-14-24(13-9-5-8-12-22)18-11-7-6-10-16(17)18/h6-7,10-11,14-15,19H,4-5,8-9,12-13H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyWPRKGJGOLPGBMG-IBGZPJMESA-N
XLogP4.10
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 54.10
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 ethyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate (CID 155907803) is ethyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate is CCOC(=O)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)C.
What is the InChIKey of ethyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is WPRKGJGOLPGBMG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-4-27-21(26)19(15(2)3)23-20(25)17-14-24(13-9-5-8-12-22)18-11-7-6-10-16(17)18/h6-7,10-11,14-15,19H,4-5,8-9,12-13H2,1-3H3,(H,23,25)/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate?
ethyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 376.47 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 155907803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).