(2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoic acid

C19H25FN2O3 — CID 155791758

IUPAC(2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(=O)O
InChIInChI=1S/C19H25FN2O3/c1-13(2)17(19(24)25)21-18(23)15-12-22(11-7-3-6-10-20)16-9-5-4-8-14(15)16/h4-5,8-9,12-13,17H,3,6-7,10-11H2,1-2H3,(H,21,23)(H,24,25)/t17-/m0/s1
InChIKeyQVSMBMRTAUDVKS-KRWDZBQOSA-N
MW348.42 g/mol
LogP3.62
Rot. Bonds9

About (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 155791758) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoic acid
PubChem CID155791758
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name(2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(=O)O
InChIInChI=1S/C19H25FN2O3/c1-13(2)17(19(24)25)21-18(23)15-12-22(11-7-3-6-10-20)16-9-5-4-8-14(15)16/h4-5,8-9,12-13,17H,3,6-7,10-11H2,1-2H3,(H,21,23)(H,24,25)/t17-/m0/s1
InChIKeyQVSMBMRTAUDVKS-KRWDZBQOSA-N
XLogP3.62
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate
CID 131668062
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pent-4-enylindole-3-carboxamide
CID 175427119
(2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 167995276
methyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate
CID 51681664
(2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]indole-3-carbonyl]amino]acetyl]amino]butanoic acid
CID 171350936
N-(1-hydroxypropan-2-yl)-1-(2-methylpropyl)indole-3-carboxamide
CID 110900843
1-(2-methoxyethyl)-N-[1-(4-phenylphenyl)propan-2-yl]indole-3-carboxamide
CID 167919547
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
3-hydroxy-2-[(1-methylindole-3-carbonyl)amino]propanoic acid
CID 43171666
(2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid
CID 55012835
N-[(2R)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-benzylindole-3-carboxamide
CID 129375242
(2S)-4-deuterio-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 162432617

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoic acid (CID 155791758) is (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is QVSMBMRTAUDVKS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-13(2)17(19(24)25)21-18(23)15-12-22(11-7-3-6-10-20)16-9-5-4-8-14(15)16/h4-5,8-9,12-13,17H,3,6-7,10-11H2,1-2H3,(H,21,23)(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 348.42 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 155791758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).