L-Valine, N-[[1-(5-fluoropentyl)-1H-indol-3-yl]carbonyl]-3-methyl-, methyl ester

C21H29FN2O3CAS 1971007-88-1376.47 g/mol

Open in Covalent MOL file
OONHONF
Alkyl halideEster

Properties

Molecular formula
C21H29FN2O3
Molar mass
376.47 g/mol
Exact mass
376.2162 Da
logP
4.67Crippen estimate
Polar surface area
63.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
8
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264+P265, P271, P280, P304+P340, P305+P351+P338, P319, P337+P317, P403+P233, P405, P501

Identifiers

CAS number
1971007-88-1
SMILES
COC(=O)[C@@H](N=C(O)c1cn(CCCCCF)c2ccccc12)C(C)(C)C
InChIKey
CHSUEEBESACQDV-GOSISDBHSA-N
InChI
InChI=1S/C21H29FN2O3/c1-21(2,3)18(20(26)27-4)23-19(25)16-14-24(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,18H,5,8-9,12-13H2,1-4H3,(H,23,25)/t18-/m1/s1

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Work with L-Valine, N-[[1-(5-fluoropentyl)-1H-indol-3-yl]carbonyl]-3-methyl-, methyl ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-((1-(5-Fluoropentyl)-1H-indol-3-yl)carbonyl)valine methyl ester1616253-26-974 % similar (2R,3S)-N-Benzoyl-3-phenylisoserine methyl ester32981-85-434 % similar 3-(1-(3-(Dimethylamino)propyl)-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione133052-90-132 % similar 1-(Phenylmethyl)-1H-indole-3-carboxylic acid27018-76-432 % similar 1-(4-Methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid338747-41-430 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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