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

C20H27FN2O3 — CID 131668062

IUPACmethyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(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)
InChIKeyJFXASAFVUQVGEW-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.71
Rot. Bonds9

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

methyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 131668062) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate
PubChem CID131668062
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Namemethyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(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)
InChIKeyJFXASAFVUQVGEW-UHFFFAOYSA-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'}

Analyze methyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoic acid
CID 155791758
methyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate
CID 51681664
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pent-4-enylindole-3-carboxamide
CID 175427119
methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate
CID 162966643
methyl (2R)-2-[(2-ethylbenzoyl)amino]-3-methylbutanoate
CID 124596647
methyl (2S)-2-[(1-methylindole-3-carbonyl)amino]propanoate
CID 47337364
methyl 2-[(2-hydroxybenzoyl)amino]-3-methylbutanoate
CID 43386280
(2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 167995276
1-(2-methoxyethyl)-N-[1-(4-phenylphenyl)propan-2-yl]indole-3-carboxamide
CID 167919547
N-(1-hydroxypropan-2-yl)-1-(2-methylpropyl)indole-3-carboxamide
CID 110900843
methyl 1-(3-amino-3-methylbutyl)indole-3-carboxylate
CID 58875117
methyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate
CID 75770241

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate (CID 131668062) is methyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)C.
What is the InChIKey of methyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is JFXASAFVUQVGEW-UHFFFAOYSA-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).
What are the key properties of methyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate?
methyl 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 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 131668062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).