methyl (3S)-3-[(4-fluoro-1H-indole-2-carbonyl)amino]butanoate

C14H15FN2O3 — CID 95933772

IUPACmethyl (3S)-3-[(4-fluoro-1H-indole-2-carbonyl)amino]butanoate
SMILESCOC(=O)C[C@H](C)NC(=O)c1cc2c(F)cccc2[nH]1
InChIInChI=1S/C14H15FN2O3/c1-8(6-13(18)20-2)16-14(19)12-7-9-10(15)4-3-5-11(9)17-12/h3-5,7-8,17H,6H2,1-2H3,(H,16,19)/t8-/m0/s1
InChIKeyJFMCQCACYNBBBN-QMMMGPOBSA-N
MW278.28 g/mol
LogP1.99
Rot. Bonds4

About methyl (3S)-3-[(4-fluoro-1H-indole-2-carbonyl)amino]butanoate

methyl (3S)-3-[(4-fluoro-1H-indole-2-carbonyl)amino]butanoate (PubChem CID 95933772) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is methyl (3S)-3-[(4-fluoro-1H-indole-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(4-fluoro-1H-indole-2-carbonyl)amino]butanoate
PubChem CID95933772
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Namemethyl (3S)-3-[(4-fluoro-1H-indole-2-carbonyl)amino]butanoate
SMILESCOC(=O)C[C@H](C)NC(=O)c1cc2c(F)cccc2[nH]1
InChIInChI=1S/C14H15FN2O3/c1-8(6-13(18)20-2)16-14(19)12-7-9-10(15)4-3-5-11(9)17-12/h3-5,7-8,17H,6H2,1-2H3,(H,16,19)/t8-/m0/s1
InChIKeyJFMCQCACYNBBBN-QMMMGPOBSA-N
XLogP1.99
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetate
CID 47153631
4-fluoro-N-[(2S)-1-pyridin-2-ylpropan-2-yl]-1H-indole-2-carboxamide
CID 92582134
methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate
CID 95933777
methyl (3R)-3-[(2-fluorobenzoyl)amino]butanoate
CID 95575620
N-(1-aminopropan-2-yl)-4-methoxy-1H-indole-2-carboxamide
CID 110833457
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 171676565
4-fluoro-N-[4-(propan-2-ylcarbamoylamino)phenyl]-1H-indole-2-carboxamide
CID 36865190
(2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695269
4-fluoro-N-[3-(methoxymethyl)phenyl]-1H-indole-2-carboxamide
CID 32639423
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-fluoro-1H-indole-2-carboxamide
CID 111451520
(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-iodophenyl)propanoic acid
CID 164610657
methyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride
CID 119695196

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(4-fluoro-1H-indole-2-carbonyl)amino]butanoate?
The IUPAC name of methyl (3S)-3-[(4-fluoro-1H-indole-2-carbonyl)amino]butanoate (CID 95933772) is methyl (3S)-3-[(4-fluoro-1H-indole-2-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (3S)-3-[(4-fluoro-1H-indole-2-carbonyl)amino]butanoate?
The canonical SMILES for methyl (3S)-3-[(4-fluoro-1H-indole-2-carbonyl)amino]butanoate is COC(=O)C[C@H](C)NC(=O)c1cc2c(F)cccc2[nH]1.
What is the InChIKey of methyl (3S)-3-[(4-fluoro-1H-indole-2-carbonyl)amino]butanoate?
The InChIKey is JFMCQCACYNBBBN-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-8(6-13(18)20-2)16-14(19)12-7-9-10(15)4-3-5-11(9)17-12/h3-5,7-8,17H,6H2,1-2H3,(H,16,19)/t8-/m0/s1.
What are the key properties of methyl (3S)-3-[(4-fluoro-1H-indole-2-carbonyl)amino]butanoate?
methyl (3S)-3-[(4-fluoro-1H-indole-2-carbonyl)amino]butanoate has a molecular weight of 278.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(4-fluoro-1H-indole-2-carbonyl)amino]butanoate is sourced from PubChem (CID 95933772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).