methyl (2S)-2-[[1-(4-fluorobutyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate

C20H27FN2O3 — CID 157010663

IUPACmethyl (2S)-2-[[1-(4-fluorobutyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cn(CCCCF)c2ccccc12)C(C)(C)C
InChIInChI=1S/C20H27FN2O3/c1-20(2,3)17(19(25)26-4)22-18(24)15-13-23(12-8-7-11-21)16-10-6-5-9-14(15)16/h5-6,9-10,13,17H,7-8,11-12H2,1-4H3,(H,22,24)/t17-/m1/s1
InChIKeyQIKHYQCWGUGFBB-QGZVFWFLSA-N
MW362.45 g/mol
LogP3.71
Rot. Bonds7

About methyl (2S)-2-[[1-(4-fluorobutyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate

methyl (2S)-2-[[1-(4-fluorobutyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate (PubChem CID 157010663) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(4-fluorobutyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(4-fluorobutyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate
PubChem CID157010663
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Namemethyl (2S)-2-[[1-(4-fluorobutyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cn(CCCCF)c2ccccc12)C(C)(C)C
InChIInChI=1S/C20H27FN2O3/c1-20(2,3)17(19(25)26-4)22-18(24)15-13-23(12-8-7-11-21)16-10-6-5-9-14(15)16/h5-6,9-10,13,17H,7-8,11-12H2,1-4H3,(H,22,24)/t17-/m1/s1
InChIKeyQIKHYQCWGUGFBB-QGZVFWFLSA-N
XLogP3.71
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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-(4-fluorobutyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-[[1-(4-fluorobutyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate (CID 157010663) is methyl (2S)-2-[[1-(4-fluorobutyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(4-fluorobutyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-[[1-(4-fluorobutyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate is COC(=O)[C@@H](NC(=O)c1cn(CCCCF)c2ccccc12)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[1-(4-fluorobutyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate?
The InChIKey is QIKHYQCWGUGFBB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27FN2O3/c1-20(2,3)17(19(25)26-4)22-18(24)15-13-23(12-8-7-11-21)16-10-6-5-9-14(15)16/h5-6,9-10,13,17H,7-8,11-12H2,1-4H3,(H,22,24)/t17-/m1/s1.
What are the key properties of methyl (2S)-2-[[1-(4-fluorobutyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate?
methyl (2S)-2-[[1-(4-fluorobutyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate has a molecular weight of 362.45 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(4-fluorobutyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 157010663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).